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

• ChemBase ID: 752651
• Molecular Formular: C10H14N6OS
• Molecular Mass: 266.32276
• Monoisotopic Mass: 266.0949801
• SMILES: n1nn(cc1C1COCC1)CCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C10H14N6OS/c11-10-14-13-9(18-10)1-3-16-5-8(12-15-16)7-2-4-17-6-7/h5,7H,1-4,6H2,(H2,11,14)
• InChIKey: SXLQFMVEADYGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950875
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.051054895
• LogD (pH = 7.4): -0.05103306
• Log P: -0.05103277
• Molar Refractivity: 80.0495 cm^3
• Polarizability: 24.824682 Å^3
• Polar Surface Area: 91.74 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: -0.75
• LOG S: -1.81
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 4