[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate

C17H24N8O4S — CID 172680054

About [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate

[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate (PubChem CID 172680054) has the molecular formula C17H24N8O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate.

Molecular Properties

• Compound Name: [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate
• PubChem CID: 172680054
• Molecular Formula: C17H24N8O4S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.16
• IUPAC Name: [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate
• SMILES: Cc1nonc1Cn1nnc2c(OS(=O)(=O)CC3CCNC3)nc(C(C)(C)C)nc21
• InChI: InChI=1S/C17H24N8O4S/c1-10-12(23-29-22-10)8-25-14-13(21-24-25)15(20-16(19-14)17(2,3)4)28-30(26,27)9-11-5-6-18-7-11/h11,18H,5-9H2,1-4H3
• InChIKey: AGQWYUPNDGYTPW-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 150.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate?

The IUPAC name of [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate (CID 172680054) is [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate.

What is the SMILES notation for [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate?

The canonical SMILES for [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate is Cc1nonc1Cn1nnc2c(OS(=O)(=O)CC3CCNC3)nc(C(C)(C)C)nc21.

What is the InChIKey of [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate?

The InChIKey is AGQWYUPNDGYTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O4S/c1-10-12(23-29-22-10)8-25-14-13(21-24-25)15(20-16(19-14)17(2,3)4)28-30(26,27)9-11-5-6-18-7-11/h11,18H,5-9H2,1-4H3.

What are the key properties of [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate?

[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate has a molecular weight of 436.50 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazolo[4,5-d]pyrimidin-7-yl] pyrrolidin-3-ylmethanesulfonate is sourced from PubChem (CID 172680054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).