2-{[5-benzyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 240060
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccccc1)CC=C
• Canonical SMILES: C=CCn1c(SCC(=O)O)nnc1Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2S/c1-2-8-17-12(9-11-6-4-3-5-7-11)15-16-14(17)20-10-13(18)19/h2-7H,1,8-10H2,(H,18,19)
• InChIKey: OBWWSGFXMKEOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-benzyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-benzyl-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[5-benzyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD02671609
• PubChem SID: 164295970
• PubChem CID: 4179515

CALCULATED PROPERTIES

• Acid pKa: 3.7801197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54995924
• LogD (pH = 7.4): -0.9921273
• Log P: 2.1647258
• Molar Refractivity: 80.9154 cm^3
• Polarizability: 30.176847 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%