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

• ChemBase ID: 241468
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: n1(nc(C(C(C(O)CO)O)O)cn1)c1ccccc1
• Canonical SMILES: OCC(C(C(c1cnn(n1)c1ccccc1)O)O)O
• InChI: InChI=1S/C12H15N3O4/c16-7-10(17)12(19)11(18)9-6-13-15(14-9)8-4-2-1-3-5-8/h1-6,10-12,16-19H,7H2
• InChIKey: JNMUJXXKLZFAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253422
• PubChem SID: 164297378
• PubChem CID: 228106

CALCULATED PROPERTIES

• Acid pKa: 12.19294
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3751001
• LogD (pH = 7.4): -1.3751069
• Log P: -1.3751
• Molar Refractivity: 77.9239 cm^3
• Polarizability: 26.407701 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%