1-(3-methylphenyl)-4-(3-nitrophenyl)triazole

C15H12N4O2 — CID 122190580

IUPAC1-(3-methylphenyl)-4-(3-nitrophenyl)triazole
SMILESCc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C15H12N4O2/c1-11-4-2-6-13(8-11)18-10-15(16-17-18)12-5-3-7-14(9-12)19(20)21/h2-10H,1H3
InChIKeyKIEHVXGXJXATPF-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.15
Rot. Bonds3

About 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole

1-(3-methylphenyl)-4-(3-nitrophenyl)triazole (PubChem CID 122190580) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(3-nitrophenyl)triazole
PubChem CID122190580
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name1-(3-methylphenyl)-4-(3-nitrophenyl)triazole
SMILESCc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C15H12N4O2/c1-11-4-2-6-13(8-11)18-10-15(16-17-18)12-5-3-7-14(9-12)19(20)21/h2-10H,1H3
InChIKeyKIEHVXGXJXATPF-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 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole?
The IUPAC name of 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole (CID 122190580) is 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole.
What is the SMILES notation for 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole?
The canonical SMILES for 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole is Cc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole?
The InChIKey is KIEHVXGXJXATPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-11-4-2-6-13(8-11)18-10-15(16-17-18)12-5-3-7-14(9-12)19(20)21/h2-10H,1H3.
What are the key properties of 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole?
1-(3-methylphenyl)-4-(3-nitrophenyl)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 1-(3-methylphenyl)-4-(3-nitrophenyl)triazole is sourced from PubChem (CID 122190580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).