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

• ChemBase ID: 458758
• Molecular Formular: C11H14N8S
• Molecular Mass: 290.34746
• Monoisotopic Mass: 290.10621349
• SMILES: c1(nnn(c1)CCCc1sc(nn1)N)c1n(ccn1)C
• Canonical SMILES: Nc1nnc(s1)CCCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C11H14N8S/c1-18-6-4-13-10(18)8-7-19(17-14-8)5-2-3-9-15-16-11(12)20-9/h4,6-7H,2-3,5H2,1H3,(H2,12,16)
• InChIKey: HLKLFFZMMJTCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4208469
• LogD (pH = 7.4): 0.48878658
• Log P: 0.48974028
• Molar Refractivity: 98.7984 cm^3
• Polarizability: 28.203133 Å^3
• Polar Surface Area: 100.33 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: -0.96
• LOG S: -1.81
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 5