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

• ChemBase ID: 78225
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1cncn1c1ccccc1N
• Canonical SMILES: Nc1ccccc1n1cncn1
• InChI: InChI=1S/C8H8N4/c9-7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,9H2
• InChIKey: ZZBULULHFMWHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699291
• PubChem SID: 162104407
• PubChem CID: 10749486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.535464
• LogD (pH = 7.4): 0.5435151
• Log P: 0.54361874
• Molar Refractivity: 48.2942 cm^3
• Polarizability: 17.65909 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%