4-[(3-Chloro-4-hydroxy-benzyl)-[1,2,4]triazol-4-yl-amino]-benzonitrile

HCID 21976872

Notes Reactions

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Basic information

Standard SMILES: N#Cc1ccc(N(Cc2ccc(O)c(Cl)c2)n2cnnc2)cc1
InChIKey: IKPGOSMJNIFXPG-UHFFFAOYSA-N
Molecular formula: C16H12ClN5O
Average molar mass: 325.75 g/mol

Names & identifiers

Preferred name: 4-[(3-Chloro-4-hydroxy-benzyl)-[1,2,4]triazol-4-yl-amino]-benzonitrile
IUPAC: 4-[(3-chloro-4-hydroxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

Names & synonyms

p-phenol, 4fCHEMBL226789SCHEMBL3242966BDBM24326IKPGOSMJNIFXPG-UHFFFAOYSA-N4-[(3-Chloro-4-hydroxy-benzyl)-[1,2, 4]triazol-4-yl-amino]-benzonitrile4-[(3-Chloro-4-hydroxy-benzyl)-[1,2,4]triazol-4-yl-amino]-benzonitrile4-{[(3-chloro-4-hydroxyphenyl)methyl](4H-1,2,4-triazol-4-yl)amino}benzonitrile

Database identifiers

PubChem CID: 21976872
ChEMBL: CHEMBL226789

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 78 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 427

Related reactions

6 records

New reaction record

HRID 19920As productuspto-grants-2010_06

HRID 19921As reactantuspto-grants-2010_06

HRID 901151As productuspto-grants-2008_04

HRID 901152As reactantuspto-grants-2008_04

HRID 1238068As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1536454As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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