5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)

C105H136N14O3 — CID 158502655

About 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)

5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole) (PubChem CID 158502655) has the molecular formula C105H136N14O3 and a molecular weight of 1642.34 g/mol. Its IUPAC name is 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole).

Molecular Properties

• Compound Name: 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)
• PubChem CID: 158502655
• Molecular Formula: C105H136N14O3
• Molecular Weight: 1642.34 g/mol
• Exact Mass: 1641.09
• IUPAC Name: 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)
• SMILES: C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1ncc(C(C)(C)C)n1C.C#Cc1ncc(C(C)(C)C)o1.C#Cc1nocc1C(C)(C)C
• InChI: InChI=1S/C10H14N2.5C10H13N.2C9H12N2.3C9H11NO/c1-6-9-11-7-8(12(9)5)10(2,3)4;1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;2*1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4/h1,7H,2-5H3;3*1,6H,7H2,2-4H3;2*1,7H,6H2,2-4H3;2*1,6H,2-4H3,(H,10,11);3*1,6H,2-4H3
• InChIKey: HKBVGKYVEWXHMO-UHFFFAOYSA-N
• XLogP: 21.86
• TPSA: 215.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.34
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)?

The IUPAC name of 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole) (CID 158502655) is 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole).

What is the SMILES notation for 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)?

The canonical SMILES for 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole) is C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1ncc(C(C)(C)C)n1C.C#Cc1ncc(C(C)(C)C)o1.C#Cc1nocc1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)?

The InChIKey is HKBVGKYVEWXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2.5C10H13N.2C9H12N2.3C9H11NO/c1-6-9-11-7-8(12(9)5)10(2,3)4;1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;2*1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4/h1,7H,2-5H3;3*1,6H,7H2,2-4H3;2*1,7H,6H2,2-4H3;2*1,6H,2-4H3,(H,10,11);3*1,6H,2-4H3.

What are the key properties of 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole)?

5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole) has a molecular weight of 1642.34 g/mol, XLogP of 21.86, 0 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-ethynyl-1H-imidazole;5-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;3-tert-butyl-5-ethynyl-1H-pyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole);bis(5-tert-butyl-2-ethynyl-3H-pyrrole) is sourced from PubChem (CID 158502655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).