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

C16H16N4 — CID 14852902

IUPAC4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(=C2CCCCC2)n2cncn2)cc1
InChIInChI=1S/C16H16N4/c17-10-13-6-8-15(9-7-13)16(20-12-18-11-19-20)14-4-2-1-3-5-14/h6-9,11-12H,1-5H2
InChIKeyYVAOIUMZKHHBSB-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.37
Rot. Bonds2

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

4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 14852902) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID14852902
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(=C2CCCCC2)n2cncn2)cc1
InChIInChI=1S/C16H16N4/c17-10-13-6-8-15(9-7-13)16(20-12-18-11-19-20)14-4-2-1-3-5-14/h6-9,11-12H,1-5H2
InChIKeyYVAOIUMZKHHBSB-UHFFFAOYSA-N
XLogP3.37
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile (CID 14852902) is 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile is N#Cc1ccc(C(=C2CCCCC2)n2cncn2)cc1.
What is the InChIKey of 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is YVAOIUMZKHHBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-10-13-6-8-15(9-7-13)16(20-12-18-11-19-20)14-4-2-1-3-5-14/h6-9,11-12H,1-5H2.
What are the key properties of 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile?
4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylidene(1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 14852902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).