2-(4-chlorophenyl)triazole

C8H6ClN3 — CID 91184945

IUPAC2-(4-chlorophenyl)triazole
SMILESClc1ccc(-n2nccn2)cc1
InChIInChI=1S/C8H6ClN3/c9-7-1-3-8(4-2-7)12-10-5-6-11-12/h1-6H
InChIKeyIVDWKXWSTXLWGA-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.92
Rot. Bonds1

About 2-(4-chlorophenyl)triazole

2-(4-chlorophenyl)triazole (PubChem CID 91184945) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 2-(4-chlorophenyl)triazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)triazole
PubChem CID91184945
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name2-(4-chlorophenyl)triazole
SMILESClc1ccc(-n2nccn2)cc1
InChIInChI=1S/C8H6ClN3/c9-7-1-3-8(4-2-7)12-10-5-6-11-12/h1-6H
InChIKeyIVDWKXWSTXLWGA-UHFFFAOYSA-N
XLogP1.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)triazole?
The IUPAC name of 2-(4-chlorophenyl)triazole (CID 91184945) is 2-(4-chlorophenyl)triazole.
What is the SMILES notation for 2-(4-chlorophenyl)triazole?
The canonical SMILES for 2-(4-chlorophenyl)triazole is Clc1ccc(-n2nccn2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)triazole?
The InChIKey is IVDWKXWSTXLWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c9-7-1-3-8(4-2-7)12-10-5-6-11-12/h1-6H.
What are the key properties of 2-(4-chlorophenyl)triazole?
2-(4-chlorophenyl)triazole has a molecular weight of 179.61 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)triazole is sourced from PubChem (CID 91184945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).