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

C17H11N5 — CID 19043043

IUPAC4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)c2cn[nH]n2)cc1
InChIInChI=1S/C17H11N5/c18-9-12-1-5-14(6-2-12)17(16-11-20-22-21-16)15-7-3-13(10-19)4-8-15/h1-8,11,17H,(H,20,21,22)
InChIKeyXPZLNAAJXBOUKP-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.73
Rot. Bonds3

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

4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile (PubChem CID 19043043) has the molecular formula C17H11N5 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile
PubChem CID19043043
Molecular FormulaC17H11N5
Molecular Weight285.31 g/mol
Exact Mass285.10
IUPAC Name4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)c2cn[nH]n2)cc1
InChIInChI=1S/C17H11N5/c18-9-12-1-5-14(6-2-12)17(16-11-20-22-21-16)15-7-3-13(10-19)4-8-15/h1-8,11,17H,(H,20,21,22)
InChIKeyXPZLNAAJXBOUKP-UHFFFAOYSA-N
XLogP2.73
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile (CID 19043043) is 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(C#N)cc2)c2cn[nH]n2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile?
The InChIKey is XPZLNAAJXBOUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5/c18-9-12-1-5-14(6-2-12)17(16-11-20-22-21-16)15-7-3-13(10-19)4-8-15/h1-8,11,17H,(H,20,21,22).
What are the key properties of 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(2H-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 19043043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).