4-(2-methylphenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
Basic information
- CAS
1212148-97-4- Standard SMILES
Cc1ccccc1-n1c([C@@H]2C[C@H]2c2ccccc2)n[nH]c1=S- InChIKey
BALZDSMVKZGXHP-LSDHHAIUSA-N- Molecular formula
- C18H17N3S
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.11431873
Names & identifiers
- Preferred name
- 4-(2-methylphenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
- IUPAC
- 4-(2-methylphenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
Names & synonyms
MLS000769387CHEMBL1360820DTXSID801322718HMS2797F19STK551036AKOS0054783864-(2-methylphenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione1212148-97-4SMR0004341215-((1R,2R)-2-Phenyl-cyclopropyl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol4-(2-methylphenyl)-5-[(1R,2R)-2-phenylcyclopropyl]-4H-1,2,4-triazole-3-thiol5-((1R,2R)-2-phenylcyclopropyl)-4-((S)-o-tolyl)-4H-1,2,4-triazole-3-thiol
Show more names
4-(2-Methylphenyl)-5-[(1R,2R)-2-phenylcyclopropyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
1212148-97-4- PubChem CID
- 6546196
- DTXSID
DTXSID801322718- ChEMBL
CHEMBL1360820
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 469
Experimental & physicochemical properties
Solubility32.9 [ug/mL] (The mean of the results at pH 7.4)
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