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

• ChemBase ID: 336878
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: n1(c(nc(n1)C)Cc1sc(nn1)N)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1Cc1nnc(s1)N)C)C
• InChI: InChI=1S/C14H16N6S/c1-8-4-5-9(2)11(6-8)20-12(16-10(3)19-20)7-13-17-18-14(15)21-13/h4-6H,7H2,1-3H3,(H2,15,18)
• InChIKey: SOPIZGJCPYOMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6808898
• LogD (pH = 7.4): 2.680957
• Log P: 2.680958
• Molar Refractivity: 86.4453 cm^3
• Polarizability: 31.223833 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.54
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 3