2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

C25H27N5O5S2 — CID 2479638

About 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2479638) has the molecular formula C25H27N5O5S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
• PubChem CID: 2479638
• Molecular Formula: C25H27N5O5S2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.15
• IUPAC Name: 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
• SMILES: CC(C)Cn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C25H27N5O5S2/c1-17(2)15-29-22(18-6-5-7-19(14-18)37(33,34)28-10-12-35-13-11-28)26-27-25(29)36-16-30-23(31)20-8-3-4-9-21(20)24(30)32/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: UGIUCCPMHOYPMO-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 114.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 2479638) is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is CC(C)Cn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The InChIKey is UGIUCCPMHOYPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S2/c1-17(2)15-29-22(18-6-5-7-19(14-18)37(33,34)28-10-12-35-13-11-28)26-27-25(29)36-16-30-23(31)20-8-3-4-9-21(20)24(30)32/h3-9,14,17H,10-13,15-16H2,1-2H3.

What are the key properties of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 541.66 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2479638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).