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

• ChemBase ID: 120714
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: C12(n3nc(nc3)Cl)CC3(CC(C2)CC(C1)C3)N.Cl
• Canonical SMILES: Clc1ncn(n1)C12CC3CC(C1)CC(C2)(C3)N.Cl
• InChI: InChI=1S/C12H17ClN4.ClH/c13-10-15-7-17(16-10)12-4-8-1-9(5-12)3-11(14,2-8)6-12;/h7-9H,1-6,14H2;1H
• InChIKey: TYOQRVAPGIZLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215067
• PubChem CID: 56723912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8111409
• LogD (pH = 7.4): -1.6597284
• Log P: 1.2196599
• Molar Refractivity: 78.5469 cm^3
• Polarizability: 25.963654 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl