2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholine-3-thione

• ChemBase ID: 236969
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: n12c(=S)[nH]nc1COCC2
• Canonical SMILES: S=c1[nH]nc2n1CCOC2
• InChI: InChI=1S/C5H7N3OS/c10-5-7-6-4-3-9-2-1-8(4)5/h1-3H2,(H,7,10)
• InChIKey: WWGULZMKGNUNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholine-3-thione
• IUPAC Traditional name: 2H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholine-3-thione
• Synonyms: 2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholine-3-thione

Database IDs

• MDL Number: MFCD22196646
• PubChem SID: 164292879
• PubChem CID: 20591798

CALCULATED PROPERTIES

• Acid pKa: 7.7596164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20583808
• LogD (pH = 7.4): 0.064650066
• Log P: 0.20804074
• Molar Refractivity: 40.5376 cm^3
• Polarizability: 15.642506 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.763

Product Information

• Purity: 95%