3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole

C15H12N4O2 — CID 2917926

IUPAC3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole
SMILESCc1nnc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O2/c1-11-16-17-15(12-5-3-2-4-6-12)18(11)13-7-9-14(10-8-13)19(20)21/h2-10H,1H3
InChIKeyUOAUUSPKUZSWNM-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.15
Rot. Bonds3

About 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole

3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 2917926) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole
PubChem CID2917926
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole
SMILESCc1nnc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O2/c1-11-16-17-15(12-5-3-2-4-6-12)18(11)13-7-9-14(10-8-13)19(20)21/h2-10H,1H3
InChIKeyUOAUUSPKUZSWNM-UHFFFAOYSA-N
XLogP3.15
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-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 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole (CID 2917926) is 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole is Cc1nnc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is UOAUUSPKUZSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-11-16-17-15(12-5-3-2-4-6-12)18(11)13-7-9-14(10-8-13)19(20)21/h2-10H,1H3.
What are the key properties of 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole?
3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 280.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2917926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).