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.

49 compounds | Property M19.logSw: Water solubility as log(Sw) [log(mg/L)]

IDNameM19.logSwDetails
12,3-dihydro-1H-1,2,4-triazol-3-imine i5.447View
49-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene i3.204View
5(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one i1.854View
6(1R,2S)-1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i0.699View
7(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i2.079View
81-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i2.477View
91-{[(2S,4S)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i2.041View
101-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole i1.863View
12(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol i1.23View
13(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i0.925View
14(1Z,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i0.602View
16(2R)-2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile i2.152View
17(2S,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i2.146View
18N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i1.69View
20(3R)-1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol i1.556View
211-[(2S)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole i2.193View
22(2R)-4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile i-0.699View
231-{[(2S,4R)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole i1.699View
241-{[(2S,4R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i1.176View
25N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide i2.892View
26(1S,5R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i1.176View
27(1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i0.841View
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 i1.342View
29(1R,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i0.845View
31N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i2.301View
98O,O-dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate i1.32View
991H-1,2,3-benzotriazole i4.297View
1005-imino-3H,4H,5H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol i4.167View
109O,O-diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate i1.021View
117O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate i1.591View
1221-(tricyclohexylstannyl)-1H-1,2,4-triazole i-0.921View
123O-5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate i1.839View
1261-{[(2R,4R)-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i1.903View
128(2S,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i0.954View
129(1S)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol i2.114View
131(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i1.519View
132(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i0.925View
1331-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine i0.23View
134(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i1.792View
136ethyl 2-{[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate i2.636View
137N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide i0.398View
138(1S,2S)-1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)cycloheptan-1-ol i2.097View
139[(dimethylamino)(5-imino-3-phenyl-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphoryl]dimethylamine i2.398View
1442-[2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one i1.204View
146ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate i-0.046View
1471-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide i0View
148methyl 3-chloro-2-{5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido}benzoate i1.204View
1733H-[1,2,3]triazolo[4,5-d]pyrimidine i4.851View
1743-hydroxy-4-methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one i2.301View

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