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4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole

C31H54N8O — CID 161061524

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole
SMILESCc1cnn(C(C)C)c1C.Cc1nc(C)n(C(C)C)n1.Cc1ncn(C(C)C)c1C.Cc1onc(C(C)C)c1C
InChIInChI=1S/2C8H14N2.C8H13NO.C7H13N3/c1-6(2)10-5-9-7(3)8(10)4;1-6(2)10-8(4)7(3)5-9-10;1-5(2)8-6(3)7(4)10-9-8;1-5(2)10-7(4)8-6(3)9-10/h2*5-6H,1-4H3;2*5H,1-4H3
InChIKeyUDLPIKZWYCQZEW-UHFFFAOYSA-N
MW554.83 g/mol
LogP8.05
Rot. Bonds4

About 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole

4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole (PubChem CID 161061524) has the molecular formula C31H54N8O and a molecular weight of 554.83 g/mol. Its IUPAC name is 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole
PubChem CID161061524
Molecular FormulaC31H54N8O
Molecular Weight554.83 g/mol
Exact Mass554.44
IUPAC Name4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole
SMILESCc1cnn(C(C)C)c1C.Cc1nc(C)n(C(C)C)n1.Cc1ncn(C(C)C)c1C.Cc1onc(C(C)C)c1C
InChIInChI=1S/2C8H14N2.C8H13NO.C7H13N3/c1-6(2)10-5-9-7(3)8(10)4;1-6(2)10-8(4)7(3)5-9-10;1-5(2)8-6(3)7(4)10-9-8;1-5(2)10-7(4)8-6(3)9-10/h2*5-6H,1-4H3;2*5H,1-4H3
InChIKeyUDLPIKZWYCQZEW-UHFFFAOYSA-N
XLogP8.05
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.83
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole (CID 161061524) is 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole is Cc1cnn(C(C)C)c1C.Cc1nc(C)n(C(C)C)n1.Cc1ncn(C(C)C)c1C.Cc1onc(C(C)C)c1C.
What is the InChIKey of 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole?
The InChIKey is UDLPIKZWYCQZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14N2.C8H13NO.C7H13N3/c1-6(2)10-5-9-7(3)8(10)4;1-6(2)10-8(4)7(3)5-9-10;1-5(2)8-6(3)7(4)10-9-8;1-5(2)10-7(4)8-6(3)9-10/h2*5-6H,1-4H3;2*5H,1-4H3.
What are the key properties of 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole?
4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole has a molecular weight of 554.83 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 161061524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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