2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C23H29N5S — CID 52503651

About 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 52503651) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
• PubChem CID: 52503651
• Molecular Formula: C23H29N5S
• Molecular Weight: 407.59 g/mol
• Exact Mass: 407.21
• IUPAC Name: 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
• SMILES: CCCN(Cn1nc(-c2ccncc2)n(CCC)c1=S)[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C23H29N5S/c1-3-15-26(21-10-9-18-7-5-6-8-20(18)21)17-28-23(29)27(16-4-2)22(25-28)19-11-13-24-14-12-19/h5-8,11-14,21H,3-4,9-10,15-17H2,1-2H3/t21-/m1/s1
• InChIKey: OEXPBPTXRJENSD-OAQYLSRUSA-N
• XLogP: 5.24
• TPSA: 38.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 52503651) is 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCN(Cn1nc(-c2ccncc2)n(CCC)c1=S)[C@@H]1CCc2ccccc21.

What is the InChIKey of 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The InChIKey is OEXPBPTXRJENSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N5S/c1-3-15-26(21-10-9-18-7-5-6-8-20(18)21)17-28-23(29)27(16-4-2)22(25-28)19-11-13-24-14-12-19/h5-8,11-14,21H,3-4,9-10,15-17H2,1-2H3/t21-/m1/s1.

What are the key properties of 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 407.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 52503651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).