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

• ChemBase ID: 288907
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: Nc1cccc(n2nccn2)c1
• Canonical SMILES: Nc1cccc(c1)n1nccn1
• InChI: InChI=1S/C8H8N4/c9-7-2-1-3-8(6-7)12-10-4-5-11-12/h1-6H,9H2
• InChIKey: YKEAQCXIDHBMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 626248-56-4
• MDL Number: MFCD20921922
• PubChem SID: 180674438
• PubChem CID: 23438756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4068246
• LogD (pH = 7.4): 0.41963422
• Log P: 0.4198
• Molar Refractivity: 58.368 cm^3
• Polarizability: 17.650534 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%