4-(4-amino-6-sulfanyl-1,2-dihydro-1,3,5-triazin-2-yl)-2-chlorophenol

• ChemBase ID: 36698
• Molecular Formular: C9H9ClN4OS
• Molecular Mass: 256.71196
• Monoisotopic Mass: 256.01855961
• SMILES: N1=C(N=C(NC1c1cc(c(cc1)O)Cl)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(c(c1)Cl)O)N
• InChI: InChI=1S/C9H9ClN4OS/c10-5-3-4(1-2-6(5)15)7-12-8(11)14-9(16)13-7/h1-3,7,15H,(H4,11,12,13,14,16)
• InChIKey: SLHIFVOGRQHLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-6-sulfanyl-1,2-dihydro-1,3,5-triazin-2-yl)-2-chlorophenol
• IUPAC Traditional name: 4-(4-amino-6-sulfanyl-1,2-dihydro-1,3,5-triazin-2-yl)-2-chlorophenol
• Synonyms: 4-(4-Amino-6-mercapto-1,2-dihydro-1,3,5-triazin-2-yl)-2-chlorophenol

Database IDs

• MDL Number: MFCD12027973
• PubChem SID: 161000005
• PubChem CID: 25220379

CALCULATED PROPERTIES

• Acid pKa: 2.0802507
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.6858156
• LogD (pH = 7.4): 2.5696952
• Log P: 2.6866267
• Molar Refractivity: 64.1734 cm^3
• Polarizability: 24.488283 Å^3
• Polar Surface Area: 83.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false