sodium 2-{[5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

• ChemBase ID: 236502
• Molecular Formular: C13H11ClN3NaO2S
• Molecular Mass: 331.75311
• Monoisotopic Mass: 331.01581957
• SMILES: n1(c(nnc1SCC(=O)[O-])c1ccc(cc1)Cl)CC=C.[Na+]
• Canonical SMILES: C=CCn1c(SCC(=O)[O-])nnc1c1ccc(cc1)Cl.[Na+]
• InChI: InChI=1S/C13H12ClN3O2S.Na/c1-2-7-17-12(9-3-5-10(14)6-4-9)15-16-13(17)20-8-11(18)19;/h2-6H,1,7-8H2,(H,18,19);/q;+1/p-1
• InChIKey: YPJIBEHUMLGUEZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06671737
• PubChem SID: 164292412
• PubChem CID: 23696690

CALCULATED PROPERTIES

• Acid pKa: 3.8339527
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2850069
• LogD (pH = 7.4): -0.2906185
• Log P: 2.9571815
• Molar Refractivity: 102.4963 cm^3
• Polarizability: 30.862377 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.617

Product Information

• Purity: 95%