3-(4H-1,2,4-triazol-3-yl)aniline

• ChemBase ID: 30831
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(nnc[nH]1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnc[nH]1
• InChI: InChI=1S/C8H8N4/c9-7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
• InChIKey: VSXMKTLGTASQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-3-yl)aniline; 3-(1H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 3-(4H-1,2,4-triazol-3-yl)aniline; 3-(1H-1,2,4-triazol-3-yl)aniline
• Synonyms: 3-(4H-1,2,4-triazol-3-yl)aniline; 3-(4H-[1,2,4]Triazol-3-yl)-phenylamine; 3-(1H-1,2,4-triazol-3-yl)aniline

Database IDs

• MDL Number: MFCD07643240
• PubChem SID: 160994138
• PubChem CID: 6484188

CALCULATED PROPERTIES

• Acid pKa: 9.951038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08517577
• LogD (pH = 7.4): 0.08899307
• Log P: 0.09016843
• Molar Refractivity: 59.031 cm^3
• Polarizability: 17.669933 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 0.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%