5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione

C22H35N5O2S2 — CID 25328729

About 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione

5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 25328729) has the molecular formula C22H35N5O2S2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 25328729
• Molecular Formula: C22H35N5O2S2
• Molecular Weight: 465.69 g/mol
• Exact Mass: 465.22
• IUPAC Name: 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
• SMILES: CCN(CC)c1ccc(-c2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2C)cc1
• InChI: InChI=1S/C22H35N5O2S2/c1-6-25(7-2)19-10-8-18(9-11-19)21-23-27(22(30)24(21)5)16-26(14-17(3)4)20-12-13-31(28,29)15-20/h8-11,17,20H,6-7,12-16H2,1-5H3/t20-/m0/s1
• InChIKey: CYXBIPLWWKFRSN-FQEVSTJZSA-N
• XLogP: 3.57
• TPSA: 63.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.69
LogP ≤ 5	3.57
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 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 25328729) is 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione is CCN(CC)c1ccc(-c2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2C)cc1.

What is the InChIKey of 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione?

The InChIKey is CYXBIPLWWKFRSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H35N5O2S2/c1-6-25(7-2)19-10-8-18(9-11-19)21-23-27(22(30)24(21)5)16-26(14-17(3)4)20-12-13-31(28,29)15-20/h8-11,17,20H,6-7,12-16H2,1-5H3/t20-/m0/s1.

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

5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 465.69 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25328729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).