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

• ChemBase ID: 234149
• Molecular Formular: C14H15Cl2N3O2S
• Molecular Mass: 360.2588
• Monoisotopic Mass: 359.0262031
• SMILES: n1(c(nnc1SCC(=O)O)c1c(cc(cc1)Cl)Cl)CC(C)C
• Canonical SMILES: CC(Cn1c(SCC(=O)O)nnc1c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C14H15Cl2N3O2S/c1-8(2)6-19-13(10-4-3-9(15)5-11(10)16)17-18-14(19)22-7-12(20)21/h3-5,8H,6-7H2,1-2H3,(H,20,21)
• InChIKey: JKSSTHHYYPEPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263756
• PubChem SID: 164290059
• PubChem CID: 4340509

CALCULATED PROPERTIES

• Acid pKa: 3.8549495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4234648
• LogD (pH = 7.4): 0.8371667
• Log P: 4.0742793
• Molar Refractivity: 101.0455 cm^3
• Polarizability: 34.916576 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.517

Product Information

• Purity: 95%