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

• ChemBase ID: 230867
• Molecular Formular: C18H17ClN4O3S2
• Molecular Mass: 436.93558
• Monoisotopic Mass: 436.0430601
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H17ClN4O3S2/c19-14-4-2-5-15(12-14)23-17(20-21-18(23)27)13-3-1-6-16(11-13)28(24,25)22-7-9-26-10-8-22/h1-6,11-12H,7-10H2,(H,21,27)
• InChIKey: RPROHCHOXTXKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950782
• PubChem SID: 164286777
• PubChem CID: 2396458

CALCULATED PROPERTIES

• Acid pKa: 7.300117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4278343
• LogD (pH = 7.4): 2.0957437
• Log P: 2.4345
• Molar Refractivity: 132.6379 cm^3
• Polarizability: 44.364773 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%