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

• ChemBase ID: 240466
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1n(ccn1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1nncc1
• InChI: InChI=1S/C8H8N4/c9-7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H,9H2
• InChIKey: JEGAFPBDMIPBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20694019
• PubChem SID: 164296376
• PubChem CID: 59199898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8249347
• LogD (pH = 7.4): 0.8489475
• Log P: 0.84926254
• Molar Refractivity: 47.4771 cm^3
• Polarizability: 17.664444 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%