5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole

• ChemBase ID: 463839
• Molecular Formular: C9H11N5S
• Molecular Mass: 221.28214
• Monoisotopic Mass: 221.07351638
• SMILES: c1(nc(n[nH]1)C1CC1)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C9H11N5S/c1-2-6-7(15-14-11-6)9-10-8(12-13-9)5-3-4-5/h5H,2-4H2,1H3,(H,10,12,13)
• InChIKey: MZVNALLHPYFJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-4-ethyl-1,2,3-thiadiazole
• Synonyms: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-ethyl-1,2,3-thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.117463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9871296
• LogD (pH = 7.4): 1.9143343
• Log P: 1.9881532
• Molar Refractivity: 69.3452 cm^3
• Polarizability: 21.84017 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -1.88
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3