3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole

C16H22N10O — CID 138602909

About 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole

3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 138602909) has the molecular formula C16H22N10O and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

• Compound Name: 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
• PubChem CID: 138602909
• Molecular Formula: C16H22N10O
• Molecular Weight: 370.42 g/mol
• Exact Mass: 370.20
• IUPAC Name: 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
• SMILES: Cc1nonc1Cn1nnc2c(N3CCC4(C3)NN4)nc(C(C)(C)C)nc21
• InChI: InChI=1S/C16H22N10O/c1-9-10(21-27-20-9)7-26-13-11(19-24-26)12(17-14(18-13)15(2,3)4)25-6-5-16(8-25)22-23-16/h22-23H,5-8H2,1-4H3
• InChIKey: BQHSHFMXDJFEBB-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 142.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.42
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?

The IUPAC name of 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole (CID 138602909) is 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole.

What is the SMILES notation for 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?

The canonical SMILES for 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole is Cc1nonc1Cn1nnc2c(N3CCC4(C3)NN4)nc(C(C)(C)C)nc21.

What is the InChIKey of 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?

The InChIKey is BQHSHFMXDJFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N10O/c1-9-10(21-27-20-9)7-26-13-11(19-24-26)12(17-14(18-13)15(2,3)4)25-6-5-16(8-25)22-23-16/h22-23H,5-8H2,1-4H3.

What are the key properties of 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?

3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 370.42 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-tert-butyl-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 138602909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).