1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile

C11H9ClN4 — CID 134535025

IUPAC1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile
SMILESCCc1cc(Cl)ccc1-n1cc(C#N)nn1
InChIInChI=1S/C11H9ClN4/c1-2-8-5-9(12)3-4-11(8)16-7-10(6-13)14-15-16/h3-5,7H,2H2,1H3
InChIKeyYQEPVIRNBHMTSW-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.35
Rot. Bonds2

About 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile

1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile (PubChem CID 134535025) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile
PubChem CID134535025
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile
SMILESCCc1cc(Cl)ccc1-n1cc(C#N)nn1
InChIInChI=1S/C11H9ClN4/c1-2-8-5-9(12)3-4-11(8)16-7-10(6-13)14-15-16/h3-5,7H,2H2,1H3
InChIKeyYQEPVIRNBHMTSW-UHFFFAOYSA-N
XLogP2.35
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile (CID 134535025) is 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile is CCc1cc(Cl)ccc1-n1cc(C#N)nn1.
What is the InChIKey of 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile?
The InChIKey is YQEPVIRNBHMTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4/c1-2-8-5-9(12)3-4-11(8)16-7-10(6-13)14-15-16/h3-5,7H,2H2,1H3.
What are the key properties of 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile?
1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile has a molecular weight of 232.67 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-ethylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 134535025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).