bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole

C53H94N8O2S2 — CID 161063386

About bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole

bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole (PubChem CID 161063386) has the molecular formula C53H94N8O2S2 and a molecular weight of 939.52 g/mol. Its IUPAC name is bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole
• PubChem CID: 161063386
• Molecular Formula: C53H94N8O2S2
• Molecular Weight: 939.52 g/mol
• Exact Mass: 938.69
• IUPAC Name: bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole
• SMILES: CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1
• InChI: InChI=1S/2C11H19NO.C11H19NS.C10H19N3.C10H18N2S/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(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/h3*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3
• InChIKey: UDRPWIJHHSGFJB-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.52
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?

The IUPAC name of bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole (CID 161063386) is bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole.

What is the SMILES notation for bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?

The canonical SMILES for bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1.

What is the InChIKey of bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?

The InChIKey is UDRPWIJHHSGFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19NO.C11H19NS.C10H19N3.C10H18N2S/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(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/h3*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3.

What are the key properties of bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?

bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole has a molecular weight of 939.52 g/mol, XLogP of 15.81, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 161063386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).