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

• ChemBase ID: 675876
• Molecular Formular: C15H14N8S
• Molecular Mass: 338.39026
• Monoisotopic Mass: 338.10621349
• SMILES: c1(sc(nn1)N)C(n1nnc(c1)c1n(ccn1)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)c1nccn1C)c1ccccc1
• InChI: InChI=1S/C15H14N8S/c1-22-8-7-17-13(22)11-9-23(21-18-11)12(10-5-3-2-4-6-10)14-19-20-15(16)24-14/h2-9,12H,1H3,(H2,16,20)
• InChIKey: WGERZUJCZHYQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6316395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8319486
• LogD (pH = 7.4): 1.8995472
• Log P: 1.9004958
• Molar Refractivity: 113.7019 cm^3
• Polarizability: 34.137527 Å^3
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.21
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4