5-({[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 438321
• Molecular Formular: C15H17FN6S2
• Molecular Mass: 364.4640832
• Monoisotopic Mass: 364.09401479
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)CSc1sc(nn1)N
• Canonical SMILES: CC(Cc1nn(c(n1)CSc1nnc(s1)N)c1ccc(cc1)F)C
• InChI: InChI=1S/C15H17FN6S2/c1-9(2)7-12-18-13(8-23-15-20-19-14(17)24-15)22(21-12)11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,17,19)
• InChIKey: ZPWZSKYWMLOWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-({[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-({[1-(4-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4577265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6903706
• LogD (pH = 7.4): 3.690388
• Log P: 3.6903882
• Molar Refractivity: 98.0354 cm^3
• Polarizability: 36.08129 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -4.82
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 6