2-[(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide

• ChemBase ID: 240222
• Molecular Formular: C8H15N5OS2
• Molecular Mass: 261.3676
• Monoisotopic Mass: 261.07180213
• SMILES: n1(c(nnc1S)SCC(=O)N(CC)CC)N
• Canonical SMILES: CCN(C(=O)CSc1nnc(n1N)S)CC
• InChI: InChI=1S/C8H15N5OS2/c1-3-12(4-2)6(14)5-16-8-11-10-7(15)13(8)9/h3-5,9H2,1-2H3,(H,10,15)
• InChIKey: VGXCLIIWEODMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[(4-amino-5-sulfanyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
• Synonyms: 2-[(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)thio]-N,N-diethylacetamide

Database IDs

• MDL Number: MFCD06358685
• PubChem SID: 164296132
• PubChem CID: 2517799

CALCULATED PROPERTIES

• Acid pKa: 7.6217966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46385098
• LogD (pH = 7.4): -0.6551571
• Log P: -0.46067572
• Molar Refractivity: 72.1841 cm^3
• Polarizability: 25.859211 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.581

Product Information

• Purity: 95%