3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine

• ChemBase ID: 125045
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: C12(n3ncnc3)CC3(CC(C2)CC(C1)C3)N
• Canonical SMILES: NC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C12H18N4/c13-11-2-9-1-10(3-11)5-12(4-9,6-11)16-8-14-7-15-16/h7-10H,1-6,13H2
• InChIKey: MEBRHDOGOQBNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)adamantan-1-amine
• Synonyms: (1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantan-1-amine; 3-(1H-1,2,4-triazol-1-yl)-1-adamantanamine

Database IDs

• CAS Number: 915920-86-4
• MDL Number: MFCD08691741
• PubChem SID: 162219398
• PubChem CID: 45791303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7199032
• LogD (pH = 7.4): -2.5682814
• Log P: 0.31110963
• Molar Refractivity: 73.0483 cm^3
• Polarizability: 23.929487 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true