3-(adamantan-1-yl)-4-amino-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 84680
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: n1(c(n[nH]c1=S)C12CC3CC(C1)CC(C2)C3)N
• Canonical SMILES: S=c1[nH]nc(n1N)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18N4S/c13-16-10(14-15-11(16)17)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6,13H2,(H,15,17)
• InChIKey: SBMKCHWGSHDOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-4-amino-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(adamantan-1-yl)-4-amino-2H-1,2,4-triazole-3-thione
• Synonyms: 3-(1-adamantyl)-4-amino-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD02682081
• PubChem SID: 162071796
• PubChem CID: 2794848

CALCULATED PROPERTIES

• Acid pKa: 7.5807023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6299512
• LogD (pH = 7.4): 2.437572
• Log P: 2.6366575
• Molar Refractivity: 71.3852 cm^3
• Polarizability: 27.788242 Å^3
• Polar Surface Area: 53.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true