3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 273584
• Molecular Formular: C9H9N5O2
• Molecular Mass: 219.20006
• Monoisotopic Mass: 219.07562455
• SMILES: n1c(c2c([N+](=O)[O-])c(ccc2)C)n[nH]c1N
• Canonical SMILES: [O-][N+](=O)c1c(C)cccc1c1n[nH]c(n1)N
• InChI: InChI=1S/C9H9N5O2/c1-5-3-2-4-6(7(5)14(15)16)8-11-9(10)13-12-8/h2-4H,1H3,(H3,10,11,12,13)
• InChIKey: BLDZYNXIMPVEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(3-methyl-2-nitrophenyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD09810417
• PubChem SID: 164329494
• PubChem CID: 18070674

CALCULATED PROPERTIES

• Acid pKa: 11.06917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3482723
• LogD (pH = 7.4): 2.355529
• Log P: 2.3557138
• Molar Refractivity: 70.8702 cm^3
• Polarizability: 21.346703 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%