1-phenyl-1H-1,2,3-triazol-4-amine

• ChemBase ID: 245965
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1n(cc(n1)N)c1ccccc1
• Canonical SMILES: Nc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C8H8N4/c9-8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,9H2
• InChIKey: FOIKZZCOPIBALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,3-triazol-4-amine
• IUPAC Traditional name: 1-phenyl-1,2,3-triazol-4-amine
• Synonyms: 1-phenyl-1H-1,2,3-triazol-4-amine

Database IDs

• MDL Number: MFCD20691554
• PubChem SID: 164301875
• PubChem CID: 22042185

CALCULATED PROPERTIES

• Polarizability: 17.667118 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.782816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4437199
• LogD (pH = 7.4): 1.4437201
• Log P: 1.4437201
• Molar Refractivity: 47.7906 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%