5-(adamantan-1-ylmethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27916
• Molecular Formular: C15H23N3S
• Molecular Mass: 277.42822
• Monoisotopic Mass: 277.16126875
• SMILES: n1(c(nnc1S)CC12CC3CC(C2)CC(C1)C3)CC
• Canonical SMILES: CCn1c(nnc1S)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H23N3S/c1-2-18-13(16-17-14(18)19)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-9H2,1H3,(H,17,19)
• InChIKey: CQZHMRZVESCXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-ylmethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(adamantan-1-ylmethyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(1-Adamantylmethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04968887
• PubChem SID: 160991223
• PubChem CID: 25219024

CALCULATED PROPERTIES

• Acid pKa: 8.1234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9097261
• LogD (pH = 7.4): 2.8389452
• Log P: 2.9110863
• Molar Refractivity: 81.0919 cm^3
• Polarizability: 30.923483 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false