2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole

C55H97N15 — CID 157222747

About 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole

2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole (PubChem CID 157222747) has the molecular formula C55H97N15 and a molecular weight of 968.49 g/mol. Its IUPAC name is 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole
• PubChem CID: 157222747
• Molecular Formula: C55H97N15
• Molecular Weight: 968.49 g/mol
• Exact Mass: 967.81
• IUPAC Name: 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole
• SMILES: Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)c1.Cn1cccc1C(C)(C)C.Cn1ccnc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1.Cn1cnnc1C(C)(C)C.Cn1nnc(C(C)(C)C)n1
• InChI: InChI=1S/2C9H15N.3C8H14N2.C7H13N3.C6H12N4/c1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)8-6-5-7-10(8)4;1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-9-8-5-10(6)4;1-6(2,3)5-7-9-10(4)8-5/h2*5-7H,1-4H3;3*5-6H,1-4H3;5H,1-4H3;1-4H3
• InChIKey: ATEKRTUVDFCZFK-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 137.63 Ų
• H-Bond Acceptors: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.49
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole?

The IUPAC name of 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole (CID 157222747) is 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole.

What is the SMILES notation for 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole?

The canonical SMILES for 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole is Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)c1.Cn1cccc1C(C)(C)C.Cn1ccnc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1.Cn1cnnc1C(C)(C)C.Cn1nnc(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole?

The InChIKey is ATEKRTUVDFCZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15N.3C8H14N2.C7H13N3.C6H12N4/c1-9(2,3)8-5-6-10(4)7-8;1-9(2,3)8-6-5-7-10(8)4;1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-9-8-5-10(6)4;1-6(2,3)5-7-9-10(4)8-5/h2*5-7H,1-4H3;3*5-6H,1-4H3;5H,1-4H3;1-4H3.

What are the key properties of 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole?

2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole has a molecular weight of 968.49 g/mol, XLogP of 11.42, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-1-methylpyrrole;3-tert-butyl-1-methylpyrrole;5-tert-butyl-2-methyltetrazole;3-tert-butyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 157222747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).