5-phenyl-1H-1,2,4-triazole;hydrochloride

C8H8ClN3 — CID 45048587

IUPAC5-phenyl-1H-1,2,4-triazole;hydrochloride
SMILESCl.c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C8H7N3.ClH/c1-2-4-7(5-3-1)8-9-6-10-11-8;/h1-6H,(H,9,10,11);1H
InChIKeyPCGMSGNJMRRMAA-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.89
Rot. Bonds1

About 5-phenyl-1H-1,2,4-triazole;hydrochloride

5-phenyl-1H-1,2,4-triazole;hydrochloride (PubChem CID 45048587) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 5-phenyl-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-phenyl-1H-1,2,4-triazole;hydrochloride
PubChem CID45048587
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name5-phenyl-1H-1,2,4-triazole;hydrochloride
SMILESCl.c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C8H7N3.ClH/c1-2-4-7(5-3-1)8-9-6-10-11-8;/h1-6H,(H,9,10,11);1H
InChIKeyPCGMSGNJMRRMAA-UHFFFAOYSA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-phenyl-1H-1,2,4-triazole;hydrochloride 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 5-phenyl-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-phenyl-1H-1,2,4-triazole;hydrochloride (CID 45048587) is 5-phenyl-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-phenyl-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-phenyl-1H-1,2,4-triazole;hydrochloride is Cl.c1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 5-phenyl-1H-1,2,4-triazole;hydrochloride?
The InChIKey is PCGMSGNJMRRMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.ClH/c1-2-4-7(5-3-1)8-9-6-10-11-8;/h1-6H,(H,9,10,11);1H.
What are the key properties of 5-phenyl-1H-1,2,4-triazole;hydrochloride?
5-phenyl-1H-1,2,4-triazole;hydrochloride has a molecular weight of 181.63 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 45048587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).