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.
Compound
| ID: | 113 | |
|---|---|---|
| Name: | 1-benzyl-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Benzyl-1,2,4-triazole | |
| Labels: | ||
| CAS: | 6085-94-5 | |
| InChi Code: | InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 0.92 |
experimental value |
| 1.2917 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 49 |
experimental value |
| 76.781 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID00209692 | US EPA CompTox Dashboard |