5-(3-amino-1H-1,2,4-triazol-5-yl)pyridin-3-ol

• ChemBase ID: 121075
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: n1c([nH]nc1N)c1cc(cnc1)O
• Canonical SMILES: Oc1cncc(c1)c1[nH]nc(n1)N
• InChI: InChI=1S/C7H7N5O/c8-7-10-6(11-12-7)4-1-5(13)3-9-2-4/h1-3,13H,(H3,8,10,11,12)
• InChIKey: TXAQRXVUNQHUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215428
• PubChem CID: 60178692

CALCULATED PROPERTIES

• Acid pKa: 8.65714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.071159095
• LogD (pH = 7.4): -0.078873776
• Log P: -0.055697266
• Molar Refractivity: 58.4915 cm^3
• Polarizability: 17.40034 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true