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

C15H16N4 — CID 57034567

IUPAC4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2cn[nH]n2)C2CCCC2)cc1
InChIInChI=1S/C15H16N4/c16-9-11-5-7-13(8-6-11)15(12-3-1-2-4-12)14-10-17-19-18-14/h5-8,10,12,15H,1-4H2,(H,17,18,19)
InChIKeyXUQMSCYVSHHZEA-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.00
Rot. Bonds3

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

4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile (PubChem CID 57034567) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile
PubChem CID57034567
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2cn[nH]n2)C2CCCC2)cc1
InChIInChI=1S/C15H16N4/c16-9-11-5-7-13(8-6-11)15(12-3-1-2-4-12)14-10-17-19-18-14/h5-8,10,12,15H,1-4H2,(H,17,18,19)
InChIKeyXUQMSCYVSHHZEA-UHFFFAOYSA-N
XLogP3.00
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile (CID 57034567) is 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(C(c2cn[nH]n2)C2CCCC2)cc1.
What is the InChIKey of 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile?
The InChIKey is XUQMSCYVSHHZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c16-9-11-5-7-13(8-6-11)15(12-3-1-2-4-12)14-10-17-19-18-14/h5-8,10,12,15H,1-4H2,(H,17,18,19).
What are the key properties of 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile?
4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(2H-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 57034567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).