2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide

• ChemBase ID: 784807
• Molecular Formular: C13H15N5OS
• Molecular Mass: 289.3561
• Monoisotopic Mass: 289.09973113
• SMILES: n1c(n[nH]c1SCC(=O)NC1Cc2c(C1)cccc2)N
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C13H15N5OS/c14-12-16-13(18-17-12)20-7-11(19)15-10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,15,19)(H3,14,16,17,18)
• InChIKey: NKUFBXRSKWCBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(2,3-dihydro-1H-inden-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4493792
• LogD (pH = 7.4): 1.4493719
• Log P: 1.4494102
• Molar Refractivity: 81.0966 cm^3
• Polarizability: 29.757397 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.19
• LOG S: -3.03
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4