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

C15H12N4O2 — CID 821736

IUPAC5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O2/c1-11-16-15(12-5-3-2-4-6-12)17-18(11)13-7-9-14(10-8-13)19(20)21/h2-10H,1H3
InChIKeyJXEWDROHALNZJK-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.15
Rot. Bonds3

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

5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole (PubChem CID 821736) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole
PubChem CID821736
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O2/c1-11-16-15(12-5-3-2-4-6-12)17-18(11)13-7-9-14(10-8-13)19(20)21/h2-10H,1H3
InChIKeyJXEWDROHALNZJK-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole (CID 821736) is 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole is Cc1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole?
The InChIKey is JXEWDROHALNZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-11-16-15(12-5-3-2-4-6-12)17-18(11)13-7-9-14(10-8-13)19(20)21/h2-10H,1H3.
What are the key properties of 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole?
5-methyl-1-(4-nitrophenyl)-3-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 5-methyl-1-(4-nitrophenyl)-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 821736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).