1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile

C13H14N4 — CID 56791137

IUPAC1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCCc1ccc(CCn2cnc(C#N)n2)cc1
InChIInChI=1S/C13H14N4/c1-2-11-3-5-12(6-4-11)7-8-17-10-15-13(9-14)16-17/h3-6,10H,2,7-8H2,1H3
InChIKeyBDNCBNZYLHICAC-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 56791137) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID56791137
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCCc1ccc(CCn2cnc(C#N)n2)cc1
InChIInChI=1S/C13H14N4/c1-2-11-3-5-12(6-4-11)7-8-17-10-15-13(9-14)16-17/h3-6,10H,2,7-8H2,1H3
InChIKeyBDNCBNZYLHICAC-UHFFFAOYSA-N
XLogP1.95
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile (CID 56791137) is 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile is CCc1ccc(CCn2cnc(C#N)n2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is BDNCBNZYLHICAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-11-3-5-12(6-4-11)7-8-17-10-15-13(9-14)16-17/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 56791137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).