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

• ChemBase ID: 245960
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1(nc(cn1)N)c1ccccc1
• Canonical SMILES: Nc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C8H8N4/c9-8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H,(H2,9,11)
• InChIKey: VJOJLJGJYMRISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04000417
• PubChem SID: 164301870
• PubChem CID: 4421759

CALCULATED PROPERTIES

• Acid pKa: 17.462313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1183947
• LogD (pH = 7.4): 1.1184
• Log P: 1.1184
• Molar Refractivity: 58.6815 cm^3
• Polarizability: 17.64096 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%