(1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 120164
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: n1c(n[nH]c1N)[C@H]1[C@@H](C(=O)O)CC=CC1
• Canonical SMILES: OC(=O)[C@H]1CC=CC[C@H]1c1n[nH]c(n1)N
• InChI: InChI=1S/C9H12N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-2,5-6H,3-4H2,(H,14,15)(H3,10,11,12,13)/t5-,6+/m1/s1
• InChIKey: NKUGEHQZWWVAME-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
• Synonyms: (1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-enecarboxylic acid

Database IDs

• PubChem SID: 162214517
• PubChem CID: 52095279

CALCULATED PROPERTIES

• Acid pKa: 3.382296
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.723316
• LogD (pH = 7.4): -2.311268
• Log P: -0.045335446
• Molar Refractivity: 56.2763 cm^3
• Polarizability: 19.908718 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true