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

C18H24N4S — CID 11925101

IUPAC2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccccc2)cnn1CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H24N4S/c23-18-21(16-9-2-1-3-10-16)13-19-22(18)14-20-12-6-8-15-7-4-5-11-17(15)20/h1-3,9-10,13,15,17H,4-8,11-12,14H2/t15-,17+/m1/s1
InChIKeySGJNEGGBIOTPRK-WBVHZDCISA-N
MW328.48 g/mol
LogP4.02
Rot. Bonds3

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

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 11925101) has the molecular formula C18H24N4S and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID11925101
Molecular FormulaC18H24N4S
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccccc2)cnn1CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H24N4S/c23-18-21(16-9-2-1-3-10-16)13-19-22(18)14-20-12-6-8-15-7-4-5-11-17(15)20/h1-3,9-10,13,15,17H,4-8,11-12,14H2/t15-,17+/m1/s1
InChIKeySGJNEGGBIOTPRK-WBVHZDCISA-N
XLogP4.02
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 11925316
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
2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 11925102
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 11925100
1-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 11925137
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 100882434
2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 60526788
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 100882879
2-cyclopentyl-1-(2-phenylsulfanylethyl)pyrrolidine
CID 79315744
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thione
CID 11925117
benzene;2-[(2R)-2-cyclohexylpyrrolidin-1-yl]ethanol
CID 143494141
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 11925101) is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is S=c1n(-c2ccccc2)cnn1CN1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is SGJNEGGBIOTPRK-WBVHZDCISA-N. The full InChI is InChI=1S/C18H24N4S/c23-18-21(16-9-2-1-3-10-16)13-19-22(18)14-20-12-6-8-15-7-4-5-11-17(15)20/h1-3,9-10,13,15,17H,4-8,11-12,14H2/t15-,17+/m1/s1.
What are the key properties of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 328.48 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 11925101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).