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

• ChemBase ID: 234150
• Molecular Formular: C13H11Cl2N3O2S
• Molecular Mass: 344.21634
• Monoisotopic Mass: 342.99490297
• SMILES: c1(n(c(nn1)SCC(=O)O)CC=C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: C=CCn1c(SCC(=O)O)nnc1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H11Cl2N3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h2-4,6H,1,5,7H2,(H,19,20)
• InChIKey: MCNRFGROPNGFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01116592
• PubChem SID: 164290060
• PubChem CID: 794139

CALCULATED PROPERTIES

• Acid pKa: 3.7217152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7812414
• LogD (pH = 7.4): 0.2637219
• Log P: 3.5612261
• Molar Refractivity: 96.464 cm^3
• Polarizability: 32.915253 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%