bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thiol

• ChemBase ID: 230218
• Molecular Formular: C8H13N7S
• Molecular Mass: 239.30072
• Monoisotopic Mass: 239.09531445
• SMILES: c12n(c(nc(n1)NCC)NCC)c(nn2)S
• Canonical SMILES: CCNc1nc(NCC)n2c(n1)nnc2S
• InChI: InChI=1S/C8H13N7S/c1-3-9-5-11-6(10-4-2)15-7(12-5)13-14-8(15)16/h3-4H2,1-2H3,(H,14,16)(H2,9,10,11,12,13)
• InChIKey: DNFQERGRIVUQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thiol
• IUPAC Traditional name: bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thiol
• Synonyms: 5,7-Bis-ethylamino-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thiol

Database IDs

• MDL Number: MFCD02671520
• PubChem SID: 164286128
• PubChem CID: 830423

CALCULATED PROPERTIES

• Acid pKa: 7.6513095
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.04416007
• LogD (pH = 7.4): -0.22430383
• Log P: -0.040011026
• Molar Refractivity: 70.9671 cm^3
• Polarizability: 23.417566 Å^3
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%