2-{[bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}acetic acid

• ChemBase ID: 228906
• Molecular Formular: C10H15N7O2S
• Molecular Mass: 297.3368
• Monoisotopic Mass: 297.10079376
• SMILES: c12n(c(nc(n1)NCC)NCC)c(nn2)SCC(=O)O
• Canonical SMILES: CCNc1nc(NCC)nc2n1c(SCC(=O)O)nn2
• InChI: InChI=1S/C10H15N7O2S/c1-3-11-7-13-8(12-4-2)17-9(14-7)15-16-10(17)20-5-6(18)19/h3-5H2,1-2H3,(H,18,19)(H2,11,12,13,14,15)
• InChIKey: IARFUFXANITCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}acetic acid
• Synonyms: (5,7-Bis-ethylamino-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03966905
• PubChem SID: 164284816
• PubChem CID: 2392367

CALCULATED PROPERTIES

• Acid pKa: 3.457398
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.5272872
• LogD (pH = 7.4): -3.7655535
• Log P: -0.7856633
• Molar Refractivity: 81.9484 cm^3
• Polarizability: 27.717966 Å^3
• Polar Surface Area: 117.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%