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

• ChemBase ID: 36704
• Molecular Formular: C5H5N5S
• Molecular Mass: 167.1917
• Monoisotopic Mass: 167.02656619
• SMILES: n1cnc(nc1N)SCC#N
• Canonical SMILES: N#CCSc1ncnc(n1)N
• InChI: InChI=1S/C5H5N5S/c6-1-2-11-5-9-3-8-4(7)10-5/h3H,2H2,(H2,7,8,9,10)
• InChIKey: OVYZDKBHNLKBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027976
• PubChem SID: 161000011
• PubChem CID: 25220383

CALCULATED PROPERTIES

• Acid pKa: 15.404768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23623085
• LogD (pH = 7.4): 0.2371814
• Log P: 0.23719352
• Molar Refractivity: 45.0844 cm^3
• Polarizability: 15.473793 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false