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

• ChemBase ID: 230035
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: c1(n[nH]c(=S)[nH]c1=O)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)11-9(15)13-12-7/h1-4H,10H2,(H2,11,13,14,15)
• InChIKey: TZQIBJNEKJDVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminophenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-(2-aminophenyl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• Synonyms: 6-(2-Amino-phenyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 27161-64-4
• MDL Number: MFCD00455175
• PubChem SID: 164285945
• PubChem CID: 713886

CALCULATED PROPERTIES

• Acid pKa: 7.219616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8450106
• LogD (pH = 7.4): 0.47978637
• Log P: 0.8530517
• Molar Refractivity: 61.4689 cm^3
• Polarizability: 22.767525 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.743

Product Information

• Purity: 95%