(2E)-3-(2-phenyl-2H-1,2,3-triazol-4-yl)prop-2-enoic acid

• ChemBase ID: 246386
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: n1(nc(cn1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cnn(n1)c1ccccc1
• InChI: InChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16)/b7-6+
• InChIKey: SWDBQUZCLPBXSD-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-phenyl-2H-1,2,3-triazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-phenyl-1,2,3-triazol-4-yl)prop-2-enoic acid
• Synonyms: 3-(2-phenyl-2H-1,2,3-triazol-4-yl)acrylic acid

Database IDs

• CAS Number: 6206-87-7
• MDL Number: MFCD01104766
• PubChem SID: 164302296
• PubChem CID: 5997510

CALCULATED PROPERTIES

• Acid pKa: 3.709385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040132843
• LogD (pH = 7.4): -1.5526551
• Log P: 1.8322
• Molar Refractivity: 70.2224 cm^3
• Polarizability: 22.383373 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%