4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine

• ChemBase ID: 526917
• Molecular Formular: C11H17N5OS
• Molecular Mass: 267.35058
• Monoisotopic Mass: 267.11538119
• SMILES: n12c(sc(n1)CN1CCOCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CN1CCOCC1
• InChI: InChI=1S/C11H17N5OS/c1-2-3-9-12-13-11-16(9)14-10(18-11)8-15-4-6-17-7-5-15/h2-8H2,1H3
• InChIKey: YUBZGPXTFZVNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• IUPAC Traditional name: 4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• Synonyms: 6-(morpholin-4-ylmethyl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8404558
• LogD (pH = 7.4): 0.88586676
• Log P: 0.88647753
• Molar Refractivity: 92.4381 cm^3
• Polarizability: 26.446383 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.27
• LOG S: -1.23
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 4