2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dithione

• ChemBase ID: 80294
• Molecular Formular: C3H3N3S2
• Molecular Mass: 145.20602
• Monoisotopic Mass: 144.97683911
• SMILES: [nH]1c(=S)[nH]ncc1=S
• Canonical SMILES: S=c1cn[nH]c(=S)[nH]1
• InChI: InChI=1S/C3H3N3S2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
• InChIKey: IIYCDUJGGHBHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dithione
• IUPAC Traditional name: 2,4-dihydro-1,2,4-triazine-3,5-dithione
• Synonyms: 2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dithione

Database IDs

• MDL Number: MFCD00522557
• PubChem SID: 162067414
• PubChem CID: 1555510

CALCULATED PROPERTIES

• Acid pKa: 7.985393
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9457218
• LogD (pH = 7.4): 0.8586033
• Log P: 0.94768476
• Molar Refractivity: 40.0037 cm^3
• Polarizability: 15.410344 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true