4-(prop-2-en-1-yl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 237944
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: n1(c(n[nH]c1=O)S)CC=C
• Canonical SMILES: Sc1n[nH]c(=O)n1CC=C
• InChI: InChI=1S/C5H7N3OS/c1-2-3-8-4(9)6-7-5(8)10/h2H,1,3H2,(H,6,9)(H,7,10)
• InChIKey: JIVXOXSMNILSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-sulfanyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-(prop-2-en-1-yl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Database IDs

• MDL Number: MFCD08582842
• PubChem SID: 164293854
• PubChem CID: 2743867

CALCULATED PROPERTIES

• Acid pKa: 6.6476226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3543334
• LogD (pH = 7.4): 0.70674545
• Log P: 1.3819789
• Molar Refractivity: 40.4933 cm^3
• Polarizability: 15.17758 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.949

Product Information

• Purity: 95%