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

C26H30N4O2S — CID 100882879

About 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

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 (PubChem CID 100882879) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 100882879
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 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
• SMILES: S=c1n(CN2CCC[C@H]3CCCC[C@H]32)nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30N4O2S/c33-26-29(16-19-12-13-23-24(15-19)32-18-31-23)25(21-8-2-1-3-9-21)27-30(26)17-28-14-6-10-20-7-4-5-11-22(20)28/h1-3,8-9,12-13,15,20,22H,4-7,10-11,14,16-18H2/t20-,22-/m1/s1
• InChIKey: SZCSMJCCQBHWHP-IFMALSPDSA-N
• XLogP: 5.47
• TPSA: 44.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is S=c1n(CN2CCC[C@H]3CCCC[C@H]32)nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 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?

The InChIKey is SZCSMJCCQBHWHP-IFMALSPDSA-N. The full InChI is InChI=1S/C26H30N4O2S/c33-26-29(16-19-12-13-23-24(15-19)32-18-31-23)25(21-8-2-1-3-9-21)27-30(26)17-28-14-6-10-20-7-4-5-11-22(20)28/h1-3,8-9,12-13,15,20,22H,4-7,10-11,14,16-18H2/t20-,22-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 462.62 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 100882879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).