4-(2-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 94432
• Molecular Formular: C15H9ClF3N3OS
• Molecular Mass: 371.7646696
• Monoisotopic Mass: 371.01069526
• SMILES: n1c(S)n(c2c(cccc2)Cl)c(n1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: Clc1ccccc1n1c(S)nnc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H9ClF3N3OS/c16-11-3-1-2-4-12(11)22-13(20-21-14(22)24)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H,(H,21,24)
• InChIKey: ISJANQITMZGDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol 97%

Database IDs

• MDL Number: MFCD00098371
• PubChem SID: 162081086
• PubChem CID: 2773833

CALCULATED PROPERTIES

• Acid pKa: 7.0428767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.321445
• LogD (pH = 7.4): 4.8449864
• Log P: 5.3334
• Molar Refractivity: 104.6824 cm^3
• Polarizability: 33.51602 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208-211°C

Safety Information

• Storage Warning: Irritant/Stench