2-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]acetic acid

• ChemBase ID: 17556
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CC(=O)O)n1cncn1
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)n1ncnc1
• InChI: InChI=1S/C14H19N3O2/c18-12(19)6-13-2-10-1-11(3-13)5-14(4-10,7-13)17-9-15-8-16-17/h8-11H,1-7H2,(H,18,19)
• InChIKey: CMIJPLZEWJHJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]acetic acid
• IUPAC Traditional name: [3-(1,2,4-triazol-1-yl)adamantan-1-yl]acetic acid
• Synonyms: (3-[1,2,4]Triazol-1-yl-adamantan-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD03075185
• PubChem SID: 160980863
• PubChem CID: 3452374

CALCULATED PROPERTIES

• Acid pKa: 4.130029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16559485
• LogD (pH = 7.4): -1.8564756
• Log P: 1.1325383
• Molar Refractivity: 80.4938 cm^3
• Polarizability: 26.641619 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false