5-(adamantan-1-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 15180
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: c1(n(c(nn1)S)CC=C)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: C=CCn1c(S)nnc1C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H21N3S/c1-2-3-18-13(16-17-14(18)19)15-7-10-4-11(8-15)6-12(5-10)9-15/h2,10-12H,1,3-9H2,(H,17,19)
• InChIKey: OHBBEMCCNREWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-Adamantan-1-yl-4-allyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02632386
• PubChem SID: 160978487
• PubChem CID: 2919324

CALCULATED PROPERTIES

• Acid pKa: 8.0781355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3515835
• LogD (pH = 7.4): 3.2735698
• Log P: 3.3528938
• Molar Refractivity: 80.9568 cm^3
• Polarizability: 30.761646 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