5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile

C16H10ClFN4 — CID 94937449

IUPAC5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)cc2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClFN4/c17-12-3-1-11(2-4-12)9-16-15(10-19)20-21-22(16)14-7-5-13(18)6-8-14/h1-8H,9H2
InChIKeyBONOVNRVWMUZOM-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.52
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile

5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile (PubChem CID 94937449) has the molecular formula C16H10ClFN4 and a molecular weight of 312.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
PubChem CID94937449
Molecular FormulaC16H10ClFN4
Molecular Weight312.74 g/mol
Exact Mass312.06
IUPAC Name5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(F)cc2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClFN4/c17-12-3-1-11(2-4-12)9-16-15(10-19)20-21-22(16)14-7-5-13(18)6-8-14/h1-8H,9H2
InChIKeyBONOVNRVWMUZOM-UHFFFAOYSA-N
XLogP3.52
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82200787
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
CID 94940131
2-[(4-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-1,3,4-oxadiazole
CID 29139469
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
[1-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94938494
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94939947

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile (CID 94937449) is 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(F)cc2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is BONOVNRVWMUZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4/c17-12-3-1-11(2-4-12)9-16-15(10-19)20-21-22(16)14-7-5-13(18)6-8-14/h1-8H,9H2.
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile?
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 312.74 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94937449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).