4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

C17H11N5 — CID 3902

IUPAC4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIInChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChIKeyHPJKCIUCZWXJDR-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.66
Rot. Bonds3

About 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 3902) has the molecular formula C17H11N5 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID3902
Molecular FormulaC17H11N5
Molecular Weight285.31 g/mol
Exact Mass285.10
IUPAC Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIInChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChIKeyHPJKCIUCZWXJDR-UHFFFAOYSA-N
XLogP2.66
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Anastrozole
CID 2187
1-(Phenylmethyl)-1H-1,2,4-triazole
CID 22458
5-(4-Methylphenyl)-7-phenyl-4,7-dihydro(1,2,4)triazolo(1,5-A)pyrimidine
CID 3803996
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
CID 7537616
Leflutrozole
CID 126735
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 23585571
2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
5-((1H-1,2,4-triazol-1-yl)methyl)-3''-chlorobiphenyl-2-carbonitrile
CID 46228698
4-Phenyl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585567
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 45141157
5-((1H-1,2,4-triazol-1-yl)methyl)-4''-fluorobiphenyl-3-carbonitrile
CID 45141158

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (CID 3902) is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is HPJKCIUCZWXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H.
What are the key properties of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 3902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).