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

• ChemBase ID: 27911
• Molecular Formular: C13H21N3S
• Molecular Mass: 251.39094
• Monoisotopic Mass: 251.14561869
• SMILES: n1(c(nnc1CCC1CCCCC1)S)CC=C
• Canonical SMILES: C=CCn1c(CCC2CCCCC2)nnc1S
• InChI: InChI=1S/C13H21N3S/c1-2-10-16-12(14-15-13(16)17)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2,(H,15,17)
• InChIKey: FWLZMEMFVIBISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclohexylethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-cyclohexylethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(2-cyclohexylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 590353-10-9
• MDL Number: MFCD03945673
• PubChem SID: 160991218
• PubChem CID: 1531577

CALCULATED PROPERTIES

• Acid pKa: 8.190353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4952133
• LogD (pH = 7.4): 3.4338455
• Log P: 3.4964442
• Molar Refractivity: 75.5905 cm^3
• Polarizability: 28.53763 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false