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

• ChemBase ID: 442392
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: n1(c(nc(n1)CC(C)C)Cc1sc(nn1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1nnc(s1)N)CC(C)C
• InChI: InChI=1S/C16H20N6OS/c1-10(2)8-13-18-14(9-15-19-20-16(17)24-15)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,20)
• InChIKey: OTDUCFHABVRZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8623452
• LogD (pH = 7.4): 2.8623993
• Log P: 2.8624
• Molar Refractivity: 96.6026 cm^3
• Polarizability: 35.75072 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 6