5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

C29H41N5O3SSi — CID 162462252

About 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 162462252) has the molecular formula C29H41N5O3SSi and a molecular weight of 567.83 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
• PubChem CID: 162462252
• Molecular Formula: C29H41N5O3SSi
• Molecular Weight: 567.83 g/mol
• Exact Mass: 567.27
• IUPAC Name: 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
• SMILES: CN(C)c1cccc(CS(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n(COCC[Si](C)(C)C)n2)c1
• InChI: InChI=1S/C29H41N5O3SSi/c1-33(2)24-12-6-9-21(17-24)19-38(35,36)29-31-28(34(32-29)20-37-15-16-39(3,4)5)30-27-25-13-7-10-22(25)18-23-11-8-14-26(23)27/h6,9,12,17-18H,7-8,10-11,13-16,19-20H2,1-5H3,(H,30,31,32)
• InChIKey: XINKZHOXONNMPA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

The IUPAC name of 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (CID 162462252) is 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is CN(C)c1cccc(CS(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n(COCC[Si](C)(C)C)n2)c1.

What is the InChIKey of 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

The InChIKey is XINKZHOXONNMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3SSi/c1-33(2)24-12-6-9-21(17-24)19-38(35,36)29-31-28(34(32-29)20-37-15-16-39(3,4)5)30-27-25-13-7-10-22(25)18-23-11-8-14-26(23)27/h6,9,12,17-18H,7-8,10-11,13-16,19-20H2,1-5H3,(H,30,31,32).

What are the key properties of 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 567.83 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 162462252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).