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

• ChemBase ID: 124971
• Molecular Formular: C9H14N4O2
• Molecular Mass: 210.23306
• Monoisotopic Mass: 210.11167571
• SMILES: n1c(n[nH]c1N)[C@@H]1[C@H](C(=O)O)CCCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@@H]1c1n[nH]c(n1)N
• InChI: InChI=1S/C9H14N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h5-6H,1-4H2,(H,14,15)(H3,10,11,12,13)/t5-,6+/m0/s1
• InChIKey: ZJNKMWVBNYZQKP-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
• Synonyms: (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162219324
• PubChem CID: 52095277

CALCULATED PROPERTIES

• Acid pKa: 3.4360595
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3673932
• LogD (pH = 7.4): -1.9804902
• Log P: 0.293876
• Molar Refractivity: 55.1597 cm^3
• Polarizability: 20.159529 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true