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

• ChemBase ID: 242343
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(c2c(N)cccc2)nnc[nH]1
• Canonical SMILES: Nc1ccccc1c1nnc[nH]1
• InChI: InChI=1S/C8H8N4/c9-7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
• InChIKey: NYMHNGVJCDTDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 2-(4H-1,2,4-triazol-3-yl)aniline
• Synonyms: 2-(4H-1,2,4-triazol-3-yl)aniline

Database IDs

• MDL Number: MFCD00020709
• PubChem SID: 164298253
• PubChem CID: 3446512

CALCULATED PROPERTIES

• Acid pKa: 9.900919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08815805
• LogD (pH = 7.4): 0.088906765
• Log P: 0.09016843
• Molar Refractivity: 59.031 cm^3
• Polarizability: 17.669535 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%