4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one

• ChemBase ID: 249604
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: n1(c(=S)[nH][nH]c1=O)C1CC1
• Canonical SMILES: O=c1[nH][nH]c(=S)n1C1CC1
• InChI: InChI=1S/C5H7N3OS/c9-4-6-7-5(10)8(4)3-1-2-3/h3H,1-2H2,(H,6,9)(H,7,10)
• InChIKey: VOYLTNHAWCUHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one
• IUPAC Traditional name: 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one
• Synonyms: 4-cyclopropyl-5-thioxo-1,2,4-triazolidin-3-one

Database IDs

• MDL Number: MFCD03978453
• PubChem SID: 164305514
• PubChem CID: 2431970

CALCULATED PROPERTIES

• Acid pKa: 7.797643
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.30924428
• LogD (pH = 7.4): 0.18434885
• Log P: 0.31117806
• Molar Refractivity: 39.884 cm^3
• Polarizability: 15.439725 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%