2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

C20H28N4S — CID 11925226

IUPAC2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2CCC[C@@H]3CCCC[C@@H]32)c1=S
InChIInChI=1S/C20H28N4S/c1-2-23-19(17-10-4-3-5-11-17)21-24(20(23)25)15-22-14-8-12-16-9-6-7-13-18(16)22/h3-5,10-11,16,18H,2,6-9,12-15H2,1H3/t16-,18-/m0/s1
InChIKeyCXBUHBZNCAAAIM-WMZOPIPTSA-N
MW356.54 g/mol
LogP4.71
Rot. Bonds4

About 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 11925226) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID11925226
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2CCC[C@@H]3CCCC[C@@H]32)c1=S
InChIInChI=1S/C20H28N4S/c1-2-23-19(17-10-4-3-5-11-17)21-24(20(23)25)15-22-14-8-12-16-9-6-7-13-18(16)22/h3-5,10-11,16,18H,2,6-9,12-15H2,1H3/t16-,18-/m0/s1
InChIKeyCXBUHBZNCAAAIM-WMZOPIPTSA-N
XLogP4.71
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (CID 11925226) is 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(CN2CCC[C@@H]3CCCC[C@@H]32)c1=S.
What is the InChIKey of 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is CXBUHBZNCAAAIM-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28N4S/c1-2-23-19(17-10-4-3-5-11-17)21-24(20(23)25)15-22-14-8-12-16-9-6-7-13-18(16)22/h3-5,10-11,16,18H,2,6-9,12-15H2,1H3/t16-,18-/m0/s1.
What are the key properties of 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 356.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 11925226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).