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

• ChemBase ID: 233522
• Molecular Formular: C17H18N4O4S2
• Molecular Mass: 406.47922
• Monoisotopic Mass: 406.07694708
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H18N4O4S2/c22-27(23,20-6-9-24-10-7-20)15-5-1-3-13(11-15)16-18-19-17(26)21(16)12-14-4-2-8-25-14/h1-5,8,11H,6-7,9-10,12H2,(H,19,26)
• InChIKey: PZPNBQYVQVKWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-furylmethyl)-5-[3-(morpholin-4-ylsulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04629631
• PubChem SID: 164289432
• PubChem CID: 2443197

CALCULATED PROPERTIES

• Acid pKa: 7.2754683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.532828
• LogD (pH = 7.4): 1.1932425
• Log P: 1.5398299
• Molar Refractivity: 114.7397 cm^3
• Polarizability: 40.48575 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.931

Product Information

• Purity: 95%