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

• ChemBase ID: 406201
• Molecular Formular: C12H12N6OS2
• Molecular Mass: 320.39328
• Monoisotopic Mass: 320.05140103
• SMILES: n1(c(ncn1)CSc1sc(nn1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1CSc1nnc(s1)N
• InChI: InChI=1S/C12H12N6OS2/c1-19-9-4-2-8(3-5-9)18-10(14-7-15-18)6-20-12-17-16-11(13)21-12/h2-5,7H,6H2,1H3,(H2,13,16)
• InChIKey: PTQBWKSIWWNFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457727
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6439915
• LogD (pH = 7.4): 1.644016
• Log P: 1.6440164
• Molar Refractivity: 85.8813 cm^3
• Polarizability: 31.646267 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.49
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5