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

• ChemBase ID: 646339
• Molecular Formular: C13H20N6S2
• Molecular Mass: 324.4681
• Monoisotopic Mass: 324.11908667
• SMILES: n1nn(cc1C1CNCCC1)CCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C13H20N6S2/c1-10-15-17-13(21-10)20-7-3-6-19-9-12(16-18-19)11-4-2-5-14-8-11/h9,11,14H,2-8H2,1H3
• InChIKey: FXTFPRKEVADKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8113894
• LogD (pH = 7.4): -0.8267562
• Log P: 1.3795662
• Molar Refractivity: 99.1952 cm^3
• Polarizability: 33.02218 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -1.96
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6