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.

56 compounds | Property M18.MP: Melting point [°C]

IDNameM18.MPDetails
12,3-dihydro-1H-1,2,4-triazol-3-imine i159View
49-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene i187View
5(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one i82View
6(1R,2S)-1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i127View
7(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i124View
81-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i112.6View
91-{[(2S,4S)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i25View
101-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole i58.5View
12(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol i111View
13(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i153View
14(1Z,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i148.5View
16(2R)-2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile i65.5View
17(2S,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i107.5View
18N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i252View
20(3R)-1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol i102.4View
211-[(2S)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole i6View
22(2R)-4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile i125View
231-{[(2S,4R)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole i84View
241-{[(2S,4R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i76View
25N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide i122View
26(1S,5R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i111.5View
27(1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i89View
29(1R,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i140View
31N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i211View
98O,O-dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate i73View
991H-1,2,3-benzotriazole i100View
1043H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine i300View
1051,2,4-triazolidine-3,5-diimine i205View
1076-nitro-1H-1,2,3-benzotriazole i217View
1082-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol i132View
109O,O-diethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate i53View
1131-benzyl-1H-1,2,4-triazole i49View
1151-methyl-1H-1,2,3-benzotriazole i64.5View
117O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate i3.5View
123O-5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate i25View
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 i213View
1255-methoxy-N-{[(2R)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-6-carboximidic acid i139View
1261-{[(2R,4R)-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i84View
128(2S,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i148View
129(1S)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol i130View
131(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i133.5View
132(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i153View
1331-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine i90View
134(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i138.2View
136ethyl 2-{[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate i53View
137N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide i115View
139[(dimethylamino)(5-imino-3-phenyl-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphoryl]dimethylamine i167.5View
140N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine i100View
1412-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one i87View
14212-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene i228.5View
1432-(4-chlorophenyl)-[1,2,4]triazolo[3,2-a]isoquinoline i239View
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 i168View
1451-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one i83.5View
146ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate i110View
1471-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide i146View
148methyl 3-chloro-2-{5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido}benzoate i217View

Bibliography

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