4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)

C₅₀H₇₉N₁₁OS₃ — CID 159997696

About 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)

4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole) (PubChem CID 159997696) has the molecular formula C₅₀H₇₉N₁₁OS₃ and a molecular weight of 946.46 g/mol. Its IUPAC name is 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole).

Molecular Properties

• Compound Name: 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)
• PubChem CID: 159997696
• Molecular Formula: C₅₀H₇₉N₁₁OS₃
• Molecular Weight: 946.46 g/mol
• Exact Mass: 945.56
• IUPAC Name: 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)
• SMILES: CC(C)C1=NCC=C1.CC(C)c1cccs1.CC(C)c1ccon1.CC(C)c1nccs1.CC(C)n1cccn1.CC(C)n1cncn1.CC(C)n1cncn1.Cc1csc(C(C)C)c1
• InChI: InChI=1S/C8H12S.C7H11N.C7H10S.C6H10N2.C6H9NO.C6H9NS.2C5H9N3/c1-6(2)8-4-7(3)5-9-8;2*1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-8-7-6;1-5(2)6-7-3-4-8-6;2*1-5(2)8-4-6-3-7-8/h4-6H,1-3H3;3-4,6H,5H2,1-2H3;2*3-6H,1-2H3;4*3-5H,1-2H3
• InChIKey: OHTHBUJIJHQGJN-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 130.52 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.46
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)?

The IUPAC name of 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole) (CID 159997696) is 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole).

What is the SMILES notation for 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)?

The canonical SMILES for 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole) is CC(C)C1=NCC=C1.CC(C)c1cccs1.CC(C)c1ccon1.CC(C)c1nccs1.CC(C)n1cccn1.CC(C)n1cncn1.CC(C)n1cncn1.Cc1csc(C(C)C)c1.

What is the InChIKey of 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)?

The InChIKey is OHTHBUJIJHQGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S.C7H11N.C7H10S.C6H10N2.C6H9NO.C6H9NS.2C5H9N3/c1-6(2)8-4-7(3)5-9-8;2*1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-8-7-6;1-5(2)6-7-3-4-8-6;2*1-5(2)8-4-6-3-7-8/h4-6H,1-3H3;3-4,6H,5H2,1-2H3;2*3-6H,1-2H3;4*3-5H,1-2H3.

What are the key properties of 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole)?

4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole) has a molecular weight of 946.46 g/mol, XLogP of 14.95, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;bis(1-propan-2-yl-1,2,4-triazole) is sourced from PubChem (CID 159997696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159997696 — identifiers, structure, computed properties (public domain)

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