N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

C25H38N4O2SSi — CID 153357076

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 153357076) has the molecular formula C25H38N4O2SSi and a molecular weight of 486.76 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
• PubChem CID: 153357076
• Molecular Formula: C25H38N4O2SSi
• Molecular Weight: 486.76 g/mol
• Exact Mass: 486.25
• IUPAC Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
• SMILES: C[Si](C)(C)CCOCn1nc(SC2CCOCC2)nc1Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C25H38N4O2SSi/c1-33(2,3)15-14-31-17-29-24(27-25(28-29)32-20-10-12-30-13-11-20)26-23-21-8-4-6-18(21)16-19-7-5-9-22(19)23/h16,20H,4-15,17H2,1-3H3,(H,26,27,28)
• InChIKey: BJEHUGJHZONWET-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (CID 153357076) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is C[Si](C)(C)CCOCn1nc(SC2CCOCC2)nc1Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

The InChIKey is BJEHUGJHZONWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2SSi/c1-33(2,3)15-14-31-17-29-24(27-25(28-29)32-20-10-12-30-13-11-20)26-23-21-8-4-6-18(21)16-19-7-5-9-22(19)23/h16,20H,4-15,17H2,1-3H3,(H,26,27,28).

What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 486.76 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 153357076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).