2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole

C45H72N8OS — CID 161073560

About 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole

2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole (PubChem CID 161073560) has the molecular formula C45H72N8OS and a molecular weight of 773.19 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole
• PubChem CID: 161073560
• Molecular Formula: C45H72N8OS
• Molecular Weight: 773.19 g/mol
• Exact Mass: 772.55
• IUPAC Name: 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole
• SMILES: CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)n1cccn1
• InChI: InChI=1S/C9H13N.C8H13N.2C7H12N2.C7H11NO.C7H11NS/c1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)9-6-4-5-8-9;2*1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;2*4-5H,1-3H3
• InChIKey: UEYWTXOMJYTBHO-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 110.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.19
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole (CID 161073560) is 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole.

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

The canonical SMILES for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole is CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.CC(C)(C)n1cccn1.

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

The InChIKey is UEYWTXOMJYTBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C8H13N.2C7H12N2.C7H11NO.C7H11NS/c1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)9-6-4-5-8-9;2*1-7(2,3)6-8-4-5-9-6/h4-7H,1-3H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;2*4-5H,1-3H3.

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

2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole has a molecular weight of 773.19 g/mol, XLogP of 12.53, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole is sourced from PubChem (CID 161073560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).