4-(3-amino-1H-1,2,4-triazol-5-yl)benzene-1,3-diol

• ChemBase ID: 121044
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n1c(c2c(cc(cc2)O)O)[nH]nc1N
• Canonical SMILES: Oc1ccc(c(c1)O)c1[nH]nc(n1)N
• InChI: InChI=1S/C8H8N4O2/c9-8-10-7(11-12-8)5-2-1-4(13)3-6(5)14/h1-3,13-14H,(H3,9,10,11,12)
• InChIKey: KSMQABALHLYQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1H-1,2,4-triazol-5-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(5-amino-2H-1,2,4-triazol-3-yl)benzene-1,3-diol
• Synonyms: 4-(3-amino-1H-1,2,4-triazol-5-yl)benzene-1,3-diol

Database IDs

• PubChem SID: 162215397
• PubChem CID: 60179739

CALCULATED PROPERTIES

• Acid pKa: 8.402937
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.857765
• LogD (pH = 7.4): 0.81746596
• Log P: 0.8584098
• Molar Refractivity: 62.6293 cm^3
• Polarizability: 18.900719 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true