3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

• ChemBase ID: 17555
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: C12(CC3(CC(C1)CC(C2)C3)C(=O)O)n1cncn1
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)
• InChIKey: NTUMBFHGMUZUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
• Synonyms: 3-[1,2,4]Triazol-1-yl-adamantane-1-carboxylic acid; 3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid

Database IDs

• CAS Number: 418805-51-3
• MDL Number: MFCD03108607
• PubChem SID: 160980862
• PubChem CID: 2856977

CALCULATED PROPERTIES

• Acid pKa: 3.9643068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26256642
• LogD (pH = 7.4): -1.8906214
• Log P: 1.1830142
• Molar Refractivity: 75.9446 cm^3
• Polarizability: 24.887568 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false