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

• ChemBase ID: 36689
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: N1=C(N=C(NC1c1cc(c(cc1)O)O)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(c(c1)O)O)N
• InChI: InChI=1S/C9H10N4O2S/c10-8-11-7(12-9(16)13-8)4-1-2-5(14)6(15)3-4/h1-3,7,14-15H,(H4,10,11,12,13,16)
• InChIKey: RQZKBOFZTSYNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027964
• PubChem SID: 160999996
• PubChem CID: 25220370

CALCULATED PROPERTIES

• Acid pKa: 2.2541313
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7797433
• LogD (pH = 7.4): 1.7730637
• Log P: 1.77972
• Molar Refractivity: 61.3495 cm^3
• Polarizability: 23.196161 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false