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

• ChemBase ID: 120897
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1c(n[nH]c1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C8H8N4/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
• InChIKey: KTEQHOVTBRZQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643239
• PubChem SID: 162215250
• PubChem CID: 3052732

CALCULATED PROPERTIES

• Acid pKa: 10.113157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08544652
• LogD (pH = 7.4): 0.08934326
• Log P: 0.09016843
• Molar Refractivity: 59.031 cm^3
• Polarizability: 17.665424 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%