5-(4-chlorophenyl)-4-(2-methylhexyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230701
• Molecular Formular: C15H20ClN3S
• Molecular Mass: 309.8574
• Monoisotopic Mass: 309.10664634
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC(CCCC)C
• Canonical SMILES: CCCCC(Cn1c(S)nnc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H20ClN3S/c1-3-4-5-11(2)10-19-14(17-18-15(19)20)12-6-8-13(16)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,18,20)
• InChIKey: SWLIOHQOOUYMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-(2-methylhexyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-(2-methylhexyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chloro-phenyl)-4-(2-methyl-hexyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03658053
• PubChem SID: 164286611
• PubChem CID: 3561783

CALCULATED PROPERTIES

• Acid pKa: 7.846396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.100337
• LogD (pH = 7.4): 4.9752393
• Log P: 5.1022816
• Molar Refractivity: 99.0624 cm^3
• Polarizability: 34.272823 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%