ethyl 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetate

• ChemBase ID: 36711
• Molecular Formular: C7H10N4O2S
• Molecular Mass: 214.2449
• Monoisotopic Mass: 214.05244658
• SMILES: n1cnc(nc1N)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1ncnc(n1)N
• InChI: InChI=1S/C7H10N4O2S/c1-2-13-5(12)3-14-7-10-4-9-6(8)11-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
• InChIKey: CFQJXFZTZOIWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetate
• Synonyms: Ethyl [(4-amino-1,3,5-triazin-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD06760198
• PubChem SID: 161000018
• PubChem CID: 21233624

CALCULATED PROPERTIES

• Acid pKa: 15.412878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68083566
• LogD (pH = 7.4): 0.6819327
• Log P: 0.6819467
• Molar Refractivity: 55.6228 cm^3
• Polarizability: 20.10647 Å^3
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false