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

• ChemBase ID: 36678
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: N1=C(N=C(NC1c1c(cc(cc1)O)OC)S)N
• Canonical SMILES: COc1cc(O)ccc1C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C10H12N4O2S/c1-16-7-4-5(15)2-3-6(7)8-12-9(11)14-10(17)13-8/h2-4,8,15H,1H3,(H4,11,12,13,14,17)
• InChIKey: XEAZHZPKKJDTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027953
• PubChem SID: 160999985
• PubChem CID: 25220360

CALCULATED PROPERTIES

• Acid pKa: 2.289503
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9256535
• LogD (pH = 7.4): 1.921834
• Log P: 1.9257233
• Molar Refractivity: 65.8318 cm^3
• Polarizability: 25.093712 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false