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

• ChemBase ID: 414382
• Molecular Formular: C16H20N6OS2
• Molecular Mass: 376.4996
• Monoisotopic Mass: 376.11400129
• SMILES: n1(c(nc(n1)CC(C)C)CSc1sc(nn1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CSc1nnc(s1)N)CC(C)C
• InChI: InChI=1S/C16H20N6OS2/c1-10(2)8-13-18-14(9-24-16-20-19-15(17)25-16)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,19)
• InChIKey: QJNIKWSQYVXFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.82
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.3473165
• LogD (pH = 7.4): 3.3473332
• Log P: 3.3473334
• Molar Refractivity: 104.2822 cm^3
• Polarizability: 38.912594 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.4577265
• H Acceptors: 6