6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 231833
• Molecular Formular: C10H7Cl2N3OS
• Molecular Mass: 288.15308
• Monoisotopic Mass: 286.96868822
• SMILES: [nH]1c(=O)c(n[nH]c1=S)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Cc1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C10H7Cl2N3OS/c11-6-2-1-5(3-7(6)12)4-8-9(16)13-10(17)15-14-8/h1-3H,4H2,(H2,13,15,16,17)
• InChIKey: ZIRHQXZFHDVTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• Synonyms: 6-(3,4-Dichloro-benzyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one

Database IDs

• MDL Number: MFCD03983037
• PubChem SID: 164287743
• PubChem CID: 2367273

CALCULATED PROPERTIES

• Acid pKa: 7.2887025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0609212
• LogD (pH = 7.4): 2.73066
• Log P: 3.0676267
• Molar Refractivity: 70.834 cm^3
• Polarizability: 27.305546 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%