6-(2,5-dichlorothiophen-3-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 250840
• Molecular Formular: C7H3Cl2N3OS2
• Molecular Mass: 280.15422
• Monoisotopic Mass: 278.90945909
• SMILES: c1(c2n[nH]c(=S)[nH]c2=O)c(sc(c1)Cl)Cl
• Canonical SMILES: Clc1sc(c(c1)c1n[nH]c(=S)[nH]c1=O)Cl
• InChI: InChI=1S/C7H3Cl2N3OS2/c8-3-1-2(5(9)15-3)4-6(13)10-7(14)12-11-4/h1H,(H2,10,12,13,14)
• InChIKey: GTGRYVBHPXBCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dichlorothiophen-3-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-(2,5-dichlorothiophen-3-yl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• Synonyms: 6-(2,5-dichlorothien-3-yl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

Database IDs

• MDL Number: MFCD07689455
• PubChem SID: 164306750
• PubChem CID: 7063890

CALCULATED PROPERTIES

• Acid pKa: 7.2147355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.994564
• LogD (pH = 7.4): 2.6265635
• Log P: 3.002501
• Molar Refractivity: 61.8037 cm^3
• Polarizability: 24.337177 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.363

Product Information

• Purity: 95%