4-(4-chlorophenyl)-5-methyl-2H-triazole

C9H8ClN3 — CID 99803496

IUPAC4-(4-chlorophenyl)-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3/c1-6-9(12-13-11-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
InChIKeyIIPOQCXWGRGHQM-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.43
Rot. Bonds1

About 4-(4-chlorophenyl)-5-methyl-2H-triazole

4-(4-chlorophenyl)-5-methyl-2H-triazole (PubChem CID 99803496) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methyl-2H-triazole
PubChem CID99803496
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name4-(4-chlorophenyl)-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3/c1-6-9(12-13-11-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
InChIKeyIIPOQCXWGRGHQM-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-chlorophenyl)-5-methyl-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methyl-2H-triazole?
The IUPAC name of 4-(4-chlorophenyl)-5-methyl-2H-triazole (CID 99803496) is 4-(4-chlorophenyl)-5-methyl-2H-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methyl-2H-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-5-methyl-2H-triazole is Cc1n[nH]nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methyl-2H-triazole?
The InChIKey is IIPOQCXWGRGHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c1-6-9(12-13-11-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13).
What are the key properties of 4-(4-chlorophenyl)-5-methyl-2H-triazole?
4-(4-chlorophenyl)-5-methyl-2H-triazole has a molecular weight of 193.64 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methyl-2H-triazole is sourced from PubChem (CID 99803496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).