1-(adamantan-1-yl)-3,5-dichloro-1H-1,2,4-triazole

• ChemBase ID: 124907
• Molecular Formular: C12H15Cl2N3
• Molecular Mass: 272.1736
• Monoisotopic Mass: 271.06430286
• SMILES: n1(c(nc(n1)Cl)Cl)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: Clc1nc(nn1C12CC3CC(C2)CC(C1)C3)Cl
• InChI: InChI=1S/C12H15Cl2N3/c13-10-15-11(14)17(16-10)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2
• InChIKey: AGCFCYUGWQOWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3,5-dichloro-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(adamantan-1-yl)-3,5-dichloro-1,2,4-triazole
• Synonyms: 1-((3s,5s,7s)-adamantan-1-yl)-3,5-dichloro-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162219260
• PubChem CID: 17186044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6285572
• LogD (pH = 7.4): 3.6285572
• Log P: 3.6285572
• Molar Refractivity: 80.2768 cm^3
• Polarizability: 26.45731 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true