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

C16H16N4 — CID 23365335

IUPAC4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(=C2CCCCC2)c2cn[nH]n2)cc1
InChIInChI=1S/C16H16N4/c17-10-12-6-8-14(9-7-12)16(15-11-18-20-19-15)13-4-2-1-3-5-13/h6-9,11H,1-5H2,(H,18,19,20)
InChIKeyRPYKHVRRSHFQOX-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.44
Rot. Bonds2

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

4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile (PubChem CID 23365335) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile
PubChem CID23365335
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(=C2CCCCC2)c2cn[nH]n2)cc1
InChIInChI=1S/C16H16N4/c17-10-12-6-8-14(9-7-12)16(15-11-18-20-19-15)13-4-2-1-3-5-13/h6-9,11H,1-5H2,(H,18,19,20)
InChIKeyRPYKHVRRSHFQOX-UHFFFAOYSA-N
XLogP3.44
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[cyclohexylidene(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-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile (CID 23365335) is 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(C(=C2CCCCC2)c2cn[nH]n2)cc1.
What is the InChIKey of 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile?
The InChIKey is RPYKHVRRSHFQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-10-12-6-8-14(9-7-12)16(15-11-18-20-19-15)13-4-2-1-3-5-13/h6-9,11H,1-5H2,(H,18,19,20).
What are the key properties of 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile?
4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylidene(2H-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 23365335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).