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

• ChemBase ID: 120715
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: n1(C23CC4CC(C2)CC(C3)C4)nc(nc1)N
• Canonical SMILES: Nc1ncn(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18N4/c13-11-14-7-16(15-11)12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2,(H2,13,15)
• InChIKey: YMUZHJQHCKDJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215068
• PubChem CID: 2841020

CALCULATED PROPERTIES

• Acid pKa: 15.357594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6556431
• LogD (pH = 7.4): 1.65585
• Log P: 1.6558527
• Molar Refractivity: 74.3987 cm^3
• Polarizability: 23.540525 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true