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

• ChemBase ID: 230194
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C13H14ClN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,16,19)
• InChIKey: ZPLHPIFRYAFLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chloro-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03955634
• PubChem SID: 164286104
• PubChem CID: 3717630

CALCULATED PROPERTIES

• Acid pKa: 7.590666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9394195
• LogD (pH = 7.4): 2.7371514
• Log P: 2.9428613
• Molar Refractivity: 89.7699 cm^3
• Polarizability: 30.56493 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.805

Product Information

• Purity: 95%