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

C18H25N4S+ — CID 11925100

IUPAC2-[[(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
SMILESS=c1n(-c2ccccc2)cnn1C[NH+]1CCC[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/p+1/t15-,17+/m1/s1
InChIKeySGJNEGGBIOTPRK-WBVHZDCISA-O
MW329.49 g/mol
LogP2.60
Rot. Bonds3

About 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

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 (PubChem CID 11925100) has the molecular formula C18H25N4S+ and a molecular weight of 329.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID11925100
Molecular FormulaC18H25N4S+
Molecular Weight329.49 g/mol
Exact Mass329.18
IUPAC Name2-[[(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
SMILESS=c1n(-c2ccccc2)cnn1C[NH+]1CCC[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/p+1/t15-,17+/m1/s1
InChIKeySGJNEGGBIOTPRK-WBVHZDCISA-O
XLogP2.60
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=c1n(-c2ccccc2)cnn1C[NH+]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is SGJNEGGBIOTPRK-WBVHZDCISA-O. 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/p+1/t15-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 329.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11925100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).