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

• ChemBase ID: 389835
• Molecular Formular: C10H12N8S
• Molecular Mass: 276.32088
• Monoisotopic Mass: 276.09056342
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1n(ccn1)C
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C10H12N8S/c1-17-5-3-12-9(17)7-6-18(16-13-7)4-2-8-14-15-10(11)19-8/h3,5-6H,2,4H2,1H3,(H2,11,15)
• InChIKey: NSAVODWTUYISRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950711
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13219588
• LogD (pH = 7.4): 0.20012552
• Log P: 0.20107909
• Molar Refractivity: 94.0434 cm^3
• Polarizability: 26.377192 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: -1.17
• LOG S: -1.53
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4