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

C16H18N4 — CID 57035843

IUPAC4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2cn[nH]n2)C2CCCCC2)cc1
InChIInChI=1S/C16H18N4/c17-10-12-6-8-14(9-7-12)16(15-11-18-20-19-15)13-4-2-1-3-5-13/h6-9,11,13,16H,1-5H2,(H,18,19,20)
InChIKeyXXSPGYJAGOIUNL-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.39
Rot. Bonds3

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

4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile (PubChem CID 57035843) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile
PubChem CID57035843
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2cn[nH]n2)C2CCCCC2)cc1
InChIInChI=1S/C16H18N4/c17-10-12-6-8-14(9-7-12)16(15-11-18-20-19-15)13-4-2-1-3-5-13/h6-9,11,13,16H,1-5H2,(H,18,19,20)
InChIKeyXXSPGYJAGOIUNL-UHFFFAOYSA-N
XLogP3.39
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile (CID 57035843) is 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(C(c2cn[nH]n2)C2CCCCC2)cc1.
What is the InChIKey of 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile?
The InChIKey is XXSPGYJAGOIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-10-12-6-8-14(9-7-12)16(15-11-18-20-19-15)13-4-2-1-3-5-13/h6-9,11,13,16H,1-5H2,(H,18,19,20).
What are the key properties of 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile?
4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(2H-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 57035843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).