3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoic acid

• ChemBase ID: 241511
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: n1(c(=S)n(nc1c1ccc(cc1)Cl)CCC(=O)O)CCCC
• Canonical SMILES: CCCCn1c(nn(c1=S)CCC(=O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2S/c1-2-3-9-18-14(11-4-6-12(16)7-5-11)17-19(15(18)22)10-8-13(20)21/h4-7H,2-3,8-10H2,1H3,(H,20,21)
• InChIKey: OVLBOIPEWYCAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
• Synonyms: 3-[4-butyl-3-(4-chlorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD06364988
• PubChem SID: 164297421
• PubChem CID: 2566092

CALCULATED PROPERTIES

• Acid pKa: 4.1897674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9461029
• LogD (pH = 7.4): 1.2340846
• Log P: 4.2744775
• Molar Refractivity: 91.0828 cm^3
• Polarizability: 34.99709 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.424

Product Information

• Purity: 95%