Basic information
- Standard SMILES
N#Cc1ccc(N(CCSc2ccc(O)cc2)n2cnnc2)cc1- InChIKey
HXGRPEUTFIUGAM-UHFFFAOYSA-N- Molecular formula
- C17H15N5OS
- Average molar mass
- 337.4 g/mol
Names & identifiers
- Preferred name
- 4-{[2-(4-Hydroxy-phenylsulfanyl)-ethyl]-[1,2,4]triazol-4-yl-amino}-benzonitrile
- IUPAC
- 4-[2-(4-hydroxyphenyl)sulfanylethyl-(1,2,4-triazol-4-yl)amino]benzonitrile
Names & synonyms
CHEMBL3622054SCHEMBL3243081HXGRPEUTFIUGAM-UHFFFAOYSA-NBDBM501210954-{[2-(4-Hydroxy-phenylsulfanyl)-ethyl]-[1,2,4]triazol-4-yl-amino}-benzonitrile
Database identifiers
- PubChem CID
- 21976908
- ChEMBL
CHEMBL3622054
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 420
Related reactions
3 records
Compound notes
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