N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-cyclopropyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 224854
• Molecular Formular: C19H23ClN4O5S
• Molecular Mass: 454.92772
• Monoisotopic Mass: 454.10776854
• SMILES: n1(c(=S)n(c(n1)c1c(Cl)cccc1)C1CC1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(n(c1=S)C1CC1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O5S/c1-9(26)21-14-16(28)15(27)13(8-25)29-18(14)24-19(30)23(10-6-7-10)17(22-24)11-4-2-3-5-12(11)20/h2-5,10,13-16,18,25,27-28H,6-8H2,1H3,(H,21,26)/t13-,14-,15-,16-,18-/m1/s1
• InChIKey: PCDJBEMWGNRLJW-XSDHEKCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-cyclopropyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-2-[3-(2-chlorophenyl)-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164280764
• PubChem CID: 22696255

CALCULATED PROPERTIES

• Acid pKa: 12.031495
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.99914926
• LogD (pH = 7.4): 0.99914044
• Log P: 0.9991496
• Molar Refractivity: 112.3998 cm^3
• Polarizability: 44.276054 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds