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

• ChemBase ID: 250350
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: n1nc(cn1Cc1ccccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)7-6-11-9-15(14-13-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)/b7-6+
• InChIKey: JDPGYHKBJBNOBV-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07346277
• PubChem SID: 164306260
• PubChem CID: 7130960

CALCULATED PROPERTIES

• Log P: 2.1412046
• Molar Refractivity: 74.4858 cm^3
• Polarizability: 23.49793 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7379518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3789416
• LogD (pH = 7.4): -1.1486316

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%