10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

64 compounds | Property M17.logKow: The octanol-water partition coefficient as log(Kow)

IDNameM17.logKowDetails
12,3-dihydro-1H-1,2,4-triazol-3-imine i-0.86View
21H-1,2,4-triazole i-0.58View
49-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene i1.7View
5(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one i2.77View
6(1R,2S)-1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i4.16View
7(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i2.9View
81-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i2.32View
91-{[(2S,4S)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i3.72View
12(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol i3.9View
14(1Z,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i4.3View
16(2R)-2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile i2.94View
17(2S,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i2.9View
20(3R)-1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol i3.7View
211-[(2S)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole i3.56View
22(2R)-4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile i3.23View
231-{[(2S,4R)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole i3.24View
241-{[(2S,4R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i4.3View
25N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide i0.99View
26(1S,5R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i3.85View
27(1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i4.21View
28ethyl (2R)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate i3.36View
29(1R,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i3.29View
31N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i3.08View
98O,O-dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate i2.75View
991H-1,2,3-benzotriazole i1.44View
1005-imino-3H,4H,5H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol i-0.71View
1011H-1,2,3-benzotriazole i1.44View
1021H-1,2,3-triazole i-0.29View
1032-(1H-1,2,3-benzotriazol-1-yl)ethan-1-ol i0.5View
1043H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine i-0.96View
1051,2,4-triazolidine-3,5-diimine i-1.61View
1065-phenyl-1H-1,2,3-triazole i1.91View
1076-nitro-1H-1,2,3-benzotriazole i1.95View
1082-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol i4.31View
109O,O-diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate i3.4View
1103H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol i-1.97View
1113-phenyl-1H-1,2,4-triazole i1.54View
1121-benzyl-1H-1,2,3-triazole i1.27View
1131-benzyl-1H-1,2,4-triazole i0.92View
1143,5-dibromo-1H-1,2,4-triazole i2.24View
1151-methyl-1H-1,2,3-benzotriazole i1.13View
1161-ethyl-1H-1,2,3-benzotriazole i1.58View
117O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate i3.34View
1181-methyl-3-nitro-1H-1,2,4-triazole i-0.68View
11912-chloro-9-(2-chlorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene i2.42View
12012-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene i2.12View
1211-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide i-1.85View
1221-(tricyclohexylstannyl)-1H-1,2,4-triazole i5.3View
123O-5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate i3.82View
1244-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene i2.79View
1255-methoxy-N-{[(2R)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-6-carboximidic acid i1.79View
1261-{[(2R,4R)-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i3.1View
127(5R,6S)-6-hydroxy-2,2,7,7-tetramethyl-5-(1H-1,2,4-triazol-1-yl)octan-3-one i1.95View
128(2S,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i3.8View
129(1S)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol i2.29View
130N-[4-(5-imino-2,5-dihydro-1H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-ylidene]ethan-1-amine i1.13View
131(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i3.28View
132(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i3.67View
1331-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine i4.94View
134(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i3.08View
135N-(2-hydroxyethyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)ethanimidic acid i-1.59View
136ethyl 2-{[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate i2.69View
137N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide i3.21View
138(1S,2S)-1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)cycloheptan-1-ol i3.02View

Bibliography

  1. Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Research 2011, 45, 1463–1471. http://dx.doi.org/10.1016/j.watres.2010.11.006