2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole

C42H76N8O2 — CID 158233726

About 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole

2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole (PubChem CID 158233726) has the molecular formula C42H76N8O2 and a molecular weight of 725.12 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole
• PubChem CID: 158233726
• Molecular Formula: C42H76N8O2
• Molecular Weight: 725.12 g/mol
• Exact Mass: 724.61
• IUPAC Name: 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole
• SMILES: CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1
• InChI: InChI=1S/C11H20N2.C11H19NO.C10H19N3.C10H18N2O/c1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-8H,1-6H3;7H,1-6H3;1-6H3,(H,11,12,13);1-6H3
• InChIKey: GERWNYHGGXASPL-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 124.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.12
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole?

The IUPAC name of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole (CID 158233726) is 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole.

What is the SMILES notation for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole?

The canonical SMILES for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.

What is the InChIKey of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole?

The InChIKey is GERWNYHGGXASPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.C11H19NO.C10H19N3.C10H18N2O/c1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-8H,1-6H3;7H,1-6H3;1-6H3,(H,11,12,13);1-6H3.

What are the key properties of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole?

2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole has a molecular weight of 725.12 g/mol, XLogP of 11.27, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 158233726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).