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

• ChemBase ID: 224789
• Molecular Formular: C19H23ClN4O5S
• Molecular Mass: 454.92772
• Monoisotopic Mass: 454.10776854
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=S)n(c(n1)c1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCn1c(nn(c1=S)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O5S/c1-3-8-23-17(11-6-4-5-7-12(11)20)22-24(19(23)30)18-14(21-10(2)26)16(28)15(27)13(9-25)29-18/h3-7,13-16,18,25,27-28H,1,8-9H2,2H3,(H,21,26)/t13-,14-,15-,16-,18-/m1/s1
• InChIKey: DHIBROSIJCSNEO-XSDHEKCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280699
• PubChem CID: 22696100

CALCULATED PROPERTIES

• Acid pKa: 12.070815
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2648345
• LogD (pH = 7.4): 1.2648265
• Log P: 1.2648349
• Molar Refractivity: 114.3513 cm^3
• Polarizability: 44.739643 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds