3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

C30H40N6O6SSi — CID 159881291

About 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (PubChem CID 159881291) has the molecular formula C30H40N6O6SSi and a molecular weight of 640.84 g/mol. Its IUPAC name is 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
• PubChem CID: 159881291
• Molecular Formula: C30H40N6O6SSi
• Molecular Weight: 640.84 g/mol
• Exact Mass: 640.25
• IUPAC Name: 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
• SMILES: CC(C)CCOc1ccc(OCc2ccccc2)c(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c1.On1nnc2cccnc21
• InChI: InChI=1S/C25H36N2O5SSi.C5H4N4O/c1-20(2)13-15-31-22-11-12-24(32-19-21-9-7-6-8-10-21)23(17-22)27-18-25(28)26(33(27,29)30)14-16-34(3,4)5;10-9-5-4(7-8-9)2-1-3-6-5/h6-12,17,20H,13-16,18-19H2,1-5H3;1-3,10H
• InChIKey: NTODNBZAIPUZFG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 139.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (CID 159881291) is 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is CC(C)CCOc1ccc(OCc2ccccc2)c(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c1.On1nnc2cccnc21.

What is the InChIKey of 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The InChIKey is NTODNBZAIPUZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5SSi.C5H4N4O/c1-20(2)13-15-31-22-11-12-24(32-19-21-9-7-6-8-10-21)23(17-22)27-18-25(28)26(33(27,29)30)14-16-34(3,4)5;10-9-5-4(7-8-9)2-1-3-6-5/h6-12,17,20H,13-16,18-19H2,1-5H3;1-3,10H.

What are the key properties of 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one has a molecular weight of 640.84 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 159881291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).