4-amino-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol

• ChemBase ID: 249773
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: n1(nc(C(C(C(O)CN)O)O)cn1)c1ccccc1
• Canonical SMILES: NCC(C(C(c1cnn(n1)c1ccccc1)O)O)O
• InChI: InChI=1S/C12H16N4O3/c13-6-10(17)12(19)11(18)9-7-14-16(15-9)8-4-2-1-3-5-8/h1-5,7,10-12,17-19H,6,13H2
• InChIKey: RFLWNLAGEPXFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol
• IUPAC Traditional name: 4-amino-1-(2-phenyl-1,2,3-triazol-4-yl)butane-1,2,3-triol
• Synonyms: 4-amino-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol

Database IDs

• MDL Number: MFCD07323948
• PubChem SID: 164305683
• PubChem CID: 4962670

CALCULATED PROPERTIES

• Acid pKa: 12.223438
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.548128
• LogD (pH = 7.4): -2.9391773
• Log P: -1.4226
• Molar Refractivity: 79.5814 cm^3
• Polarizability: 27.281702 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 168°C
• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%