5-{1-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 643945
• Molecular Formular: C13H11ClN6O2S
• Molecular Mass: 350.78344
• Monoisotopic Mass: 350.0352723
• SMILES: c1(sc(nn1)N)C(n1nnc(c1)c1c(cc2c(c1)OCO2)Cl)C
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)c1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C13H11ClN6O2S/c1-6(12-17-18-13(15)23-12)20-4-9(16-19-20)7-2-10-11(3-8(7)14)22-5-21-10/h2-4,6H,5H2,1H3,(H2,15,18)
• InChIKey: XSIHCSJSLRUVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{1-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{1-[4-(6-chloro-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7185335
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2773502
• LogD (pH = 7.4): 2.2773576
• Log P: 2.2773578
• Molar Refractivity: 96.5927 cm^3
• Polarizability: 32.92136 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -3.42
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 3