2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

C21H30N6O3S2 — CID 43067195

About 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 43067195) has the molecular formula C21H30N6O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
• PubChem CID: 43067195
• Molecular Formula: C21H30N6O3S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
• SMILES: CC1CN(S(=O)(=O)N2CCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)CC(C)O1
• InChI: InChI=1S/C21H30N6O3S2/c1-17-14-26(15-18(2)30-17)32(28,29)25-12-10-24(11-13-25)16-27-21(31)22-20(23-27)9-8-19-6-4-3-5-7-19/h3-9,17-18H,10-16H2,1-2H3,(H,22,23,31)/b9-8+
• InChIKey: XUDBNNOZQMFCRK-CMDGGOBGSA-N
• XLogP: 2.04
• TPSA: 86.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
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-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 43067195) is 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is CC1CN(S(=O)(=O)N2CCN(Cn3[nH]c(/C=C/c4ccccc4)nc3=S)CC2)CC(C)O1.

What is the InChIKey of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?

The InChIKey is XUDBNNOZQMFCRK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H30N6O3S2/c1-17-14-26(15-18(2)30-17)32(28,29)25-12-10-24(11-13-25)16-27-21(31)22-20(23-27)9-8-19-6-4-3-5-7-19/h3-9,17-18H,10-16H2,1-2H3,(H,22,23,31)/b9-8+.

What are the key properties of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?

2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 478.64 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 43067195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).