4-(benzylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase ID: 61172
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: n1c(ncnc1N)SCc1ccccc1
• Canonical SMILES: Nc1ncnc(n1)SCc1ccccc1
• InChI: InChI=1S/C10H10N4S/c11-9-12-7-13-10(14-9)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12,13,14)
• InChIKey: ZBUGQVVHNVVMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(benzylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-(Benzylthio)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD11082855
• PubChem SID: 162026913
• PubChem CID: 28381463

CALCULATED PROPERTIES

• Acid pKa: 15.42204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6319954
• LogD (pH = 7.4): 2.633274
• Log P: 2.6332903
• Molar Refractivity: 64.5347 cm^3
• Polarizability: 23.302004 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false