4-cyclopropyl-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252809
• Molecular Formular: C9H14N4OS
• Molecular Mass: 226.29866
• Monoisotopic Mass: 226.08883209
• SMILES: n1(c(nnc1S)N1CCOCC1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)N1CCOCC1
• InChI: InChI=1S/C9H14N4OS/c15-9-11-10-8(13(9)7-1-2-7)12-3-5-14-6-4-12/h7H,1-6H2,(H,11,15)
• InChIKey: DKVLZBQFDDRIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclopropyl-5-(morpholin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-cyclopropyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08691155
• PubChem SID: 164308719
• PubChem CID: 16227439

CALCULATED PROPERTIES

• Acid pKa: 7.8925323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93280745
• LogD (pH = 7.4): 0.81888056
• Log P: 0.93481535
• Molar Refractivity: 61.7964 cm^3
• Polarizability: 22.561087 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.563

Product Information

• Purity: 95%