1H-1,2,4-Triazole-1-ethanol, alpha-(1,1-dimethylethyl)-beta-(2-phenoxyethyl)-
PubChem CID: 157664
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| Compound Synonyms | 80553-79-3, 1H-1,2,4-Triazole-1-ethanol, alpha-(1,1-dimethylethyl)-beta-(2-phenoxyethyl)-, SCHEMBL515394, DTXSID801001316, 1-Phenoxy-5,5-dimethyl-3-(1H-1,2,4-triazol-1-yl)-4-hexanol, 2,2-Dimethyl-6-phenoxy-4-(1H-1,2,4-triazol-1-yl)hexan-3-ol, 1-phenoxy-3-(1h-1,2,4-triazol-1-yl)-4-hydroxy-5,5-dimethylhexane, 1H-1,2,4-Triazole-1-ethanol, .alpha.-(1,1-dimethylethyl)-.beta.-(2-phenoxyethyl)- |
|---|---|
| Topological Polar Surface Area | 60.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-6-phenoxy-4-(1,2,4-triazol-1-yl)hexan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H23N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KECDDIBOVKGAEU-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.689 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.061 |
| Compound Name | 1H-1,2,4-Triazole-1-ethanol, alpha-(1,1-dimethylethyl)-beta-(2-phenoxyethyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5127688476190477 |
| Inchi | InChI=1S/C16H23N3O2/c1-16(2,3)15(20)14(19-12-17-11-18-19)9-10-21-13-7-5-4-6-8-13/h4-8,11-12,14-15,20H,9-10H2,1-3H3 |
| Smiles | CC(C)(C)C(C(CCOC1=CC=CC=C1)N2C=NC=N2)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients