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

• ChemBase ID: 230405
• Molecular Formular: C18H17ClN4O3S2
• Molecular Mass: 436.93558
• Monoisotopic Mass: 436.0430601
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H17ClN4O3S2/c19-15-6-1-2-7-16(15)23-17(20-21-18(23)27)13-4-3-5-14(12-13)28(24,25)22-8-10-26-11-9-22/h1-7,12H,8-11H2,(H,21,27)
• InChIKey: RGLMKLBMTCWNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655050
• PubChem SID: 164286315
• PubChem CID: 2383093

CALCULATED PROPERTIES

• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.3134665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4280343
• LogD (pH = 7.4): 2.1026828
• Log P: 2.4345
• Molar Refractivity: 132.6379 cm^3
• Polarizability: 44.37587 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%