2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione

C20H28N4O4S2 — CID 26003731

About 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 26003731) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 26003731
• Molecular Formula: C20H28N4O4S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
• SMILES: COc1ccc(OC)c([C@@H]2CCCN2Cn2nc([C@@H]3CCS(=O)(=O)C3)n(C)c2=S)c1
• InChI: InChI=1S/C20H28N4O4S2/c1-22-19(14-8-10-30(25,26)12-14)21-24(20(22)29)13-23-9-4-5-17(23)16-11-15(27-2)6-7-18(16)28-3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3/t14-,17+/m1/s1
• InChIKey: UXMIACPFWWMBOE-PBHICJAKSA-N
• XLogP: 2.66
• TPSA: 78.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione (CID 26003731) is 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione is COc1ccc(OC)c([C@@H]2CCCN2Cn2nc([C@@H]3CCS(=O)(=O)C3)n(C)c2=S)c1.

What is the InChIKey of 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione?

The InChIKey is UXMIACPFWWMBOE-PBHICJAKSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-22-19(14-8-10-30(25,26)12-14)21-24(20(22)29)13-23-9-4-5-17(23)16-11-15(27-2)6-7-18(16)28-3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3/t14-,17+/m1/s1.

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

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 452.60 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 26003731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).