1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide

C22H29N7O3S — CID 153356868

About 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide

1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide (PubChem CID 153356868) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide
• PubChem CID: 153356868
• Molecular Formula: C22H29N7O3S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.21
• IUPAC Name: 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide
• SMILES: CC(c1cc(S(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n[nH]2)nn1C)[N+](C)(C)[O-]
• InChI: InChI=1S/C22H29N7O3S/c1-13(29(3,4)30)18-12-19(27-28(18)2)33(31,32)22-24-21(25-26-22)23-20-16-9-5-7-14(16)11-15-8-6-10-17(15)20/h11-13H,5-10H2,1-4H3,(H2,23,24,25,26)
• InChIKey: NBUZQKXQUHIAKT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide?

The IUPAC name of 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide (CID 153356868) is 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide.

What is the SMILES notation for 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide?

The canonical SMILES for 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide is CC(c1cc(S(=O)(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n[nH]2)nn1C)[N+](C)(C)[O-].

What is the InChIKey of 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide?

The InChIKey is NBUZQKXQUHIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-13(29(3,4)30)18-12-19(27-28(18)2)33(31,32)22-24-21(25-26-22)23-20-16-9-5-7-14(16)11-15-8-6-10-17(15)20/h11-13H,5-10H2,1-4H3,(H2,23,24,25,26).

What are the key properties of 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide?

1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide has a molecular weight of 471.59 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 153356868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).