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

C15H12N4O2 — CID 101494239

IUPAC5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C15H12N4O2/c1-10-7-8-13(19(20)21)12(9-10)15-16-14(17-18-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)
InChIKeyUTOGGUZBJOPKLE-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.36
Rot. Bonds3

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

5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 101494239) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
PubChem CID101494239
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
SMILESCc1ccc([N+](=O)[O-])c(-c2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C15H12N4O2/c1-10-7-8-13(19(20)21)12(9-10)15-16-14(17-18-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)
InChIKeyUTOGGUZBJOPKLE-UHFFFAOYSA-N
XLogP3.36
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 43831647
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
5-(5-methyl-2-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 65462227
5-(2-chlorophenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 4730439
5-(3-ethyl-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole
CID 67608486
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 62947410
2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 15957212
5-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61343278

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole (CID 101494239) is 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole is Cc1ccc([N+](=O)[O-])c(-c2nc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is UTOGGUZBJOPKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-10-7-8-13(19(20)21)12(9-10)15-16-14(17-18-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18).
What are the key properties of 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole?
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 280.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 101494239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).