4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione

C24H39N5O2S — CID 26002322

About 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione

4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione (PubChem CID 26002322) has the molecular formula C24H39N5O2S and a molecular weight of 461.68 g/mol. Its IUPAC name is 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione
• PubChem CID: 26002322
• Molecular Formula: C24H39N5O2S
• Molecular Weight: 461.68 g/mol
• Exact Mass: 461.28
• IUPAC Name: 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione
• SMILES: CCCCn1c([C@@H](CC)N(C)C)nn(CN2CCC[C@@H]2c2cc(OC)ccc2OC)c1=S
• InChI: InChI=1S/C24H39N5O2S/c1-7-9-15-28-23(20(8-2)26(3)4)25-29(24(28)32)17-27-14-10-11-21(27)19-16-18(30-5)12-13-22(19)31-6/h12-13,16,20-21H,7-11,14-15,17H2,1-6H3/t20-,21-/m1/s1
• InChIKey: RGMISIFYKJPALE-NHCUHLMSSA-N
• XLogP: 5.04
• TPSA: 47.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione (CID 26002322) is 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione is CCCCn1c([C@@H](CC)N(C)C)nn(CN2CCC[C@@H]2c2cc(OC)ccc2OC)c1=S.

What is the InChIKey of 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione?

The InChIKey is RGMISIFYKJPALE-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H39N5O2S/c1-7-9-15-28-23(20(8-2)26(3)4)25-29(24(28)32)17-27-14-10-11-21(27)19-16-18(30-5)12-13-22(19)31-6/h12-13,16,20-21H,7-11,14-15,17H2,1-6H3/t20-,21-/m1/s1.

What are the key properties of 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione?

4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione has a molecular weight of 461.68 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 26002322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).