1-(2-nitrobenzoyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 74582
• Molecular Formular: C9H7N5O3
• Molecular Mass: 233.18358
• Monoisotopic Mass: 233.05488911
• SMILES: n1(C(=O)c2ccccc2[N+](=O)[O-])nc(N)nc1
• Canonical SMILES: Nc1ncn(n1)C(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7N5O3/c10-9-11-5-13(12-9)8(15)6-3-1-2-4-7(6)14(16)17/h1-5H,(H2,10,12)
• InChIKey: LWEBVUNWOXSMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrobenzoyl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 1-(2-nitrobenzoyl)-1,2,4-triazol-3-amine
• Synonyms: 3-Amino(1,2,4-triazolyl) 2-nitrophenyl ketone

Database IDs

• MDL Number: MFCD00170342
• PubChem SID: 162039501
• PubChem CID: 2737697

CALCULATED PROPERTIES

• Acid pKa: 14.46091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5547379
• LogD (pH = 7.4): 0.5547379
• Log P: 0.554738
• Molar Refractivity: 60.8314 cm^3
• Polarizability: 20.879911 Å^3
• Polar Surface Area: 119.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true