5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole

C₆₁H₁₀₂N₁₆O₄ — CID 158972751

About 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole

5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole (PubChem CID 158972751) has the molecular formula C₆₁H₁₀₂N₁₆O₄ and a molecular weight of 1123.59 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole
• PubChem CID: 158972751
• Molecular Formula: C₆₁H₁₀₂N₁₆O₄
• Molecular Weight: 1123.59 g/mol
• Exact Mass: 1122.83
• IUPAC Name: 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole
• SMILES: CC(C)(C)C1=CCN=C1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncno1.CC(C)(C)n1cccn1
• InChI: InChI=1S/C8H13N.2C7H12N2.3C7H11NO.2C6H11N3.C6H10N2O/c1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;1-6(2,3)5-7-4-8-9-5/h4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;3*4-5H,1-3H3;2*4H,1-3H3,(H,7,8,9);4H,1-3H3
• InChIKey: JOAGZXPRPWUSAI-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.59
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole (CID 158972751) is 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole.

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

The canonical SMILES for 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole is CC(C)(C)C1=CCN=C1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncno1.CC(C)(C)n1cccn1.

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

The InChIKey is JOAGZXPRPWUSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.2C7H12N2.3C7H11NO.2C6H11N3.C6H10N2O/c1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;1-6(2,3)5-7-4-8-9-5/h4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;3*4-5H,1-3H3;2*4H,1-3H3,(H,7,8,9);4H,1-3H3.

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

5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole has a molecular weight of 1123.59 g/mol, XLogP of 14.88, 0 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-2H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 158972751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158972751 — identifiers, structure, computed properties (public domain)

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