2-(3-chlorophenyl)triazole-4-carbonitrile

C9H5ClN4 — CID 102534249

IUPAC2-(3-chlorophenyl)triazole-4-carbonitrile
SMILESN#Cc1cnn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C9H5ClN4/c10-7-2-1-3-9(4-7)14-12-6-8(5-11)13-14/h1-4,6H
InChIKeySLUXNCGTILXMDY-UHFFFAOYSA-N
MW204.62 g/mol
LogP1.79
Rot. Bonds1

About 2-(3-chlorophenyl)triazole-4-carbonitrile

2-(3-chlorophenyl)triazole-4-carbonitrile (PubChem CID 102534249) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 2-(3-chlorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)triazole-4-carbonitrile
PubChem CID102534249
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name2-(3-chlorophenyl)triazole-4-carbonitrile
SMILESN#Cc1cnn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C9H5ClN4/c10-7-2-1-3-9(4-7)14-12-6-8(5-11)13-14/h1-4,6H
InChIKeySLUXNCGTILXMDY-UHFFFAOYSA-N
XLogP1.79
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)triazole-4-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)triazole-4-carbonitrile (CID 102534249) is 2-(3-chlorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)triazole-4-carbonitrile is N#Cc1cnn(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-chlorophenyl)triazole-4-carbonitrile?
The InChIKey is SLUXNCGTILXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4/c10-7-2-1-3-9(4-7)14-12-6-8(5-11)13-14/h1-4,6H.
What are the key properties of 2-(3-chlorophenyl)triazole-4-carbonitrile?
2-(3-chlorophenyl)triazole-4-carbonitrile has a molecular weight of 204.62 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 102534249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).