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

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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Related Compounds

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7-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-1-methyl-1H-imidazo[1,2-b]pyrazole
CID 50961298
3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole
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3,5-dimethyl-4-[[8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole
CID 131651842
4-[(4-Imidazol-1-ylpyrazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 141361162
3,4-Dimethyl-5-propan-2-yl-1,2-oxazole;methane;1-methyl-2-propan-2-ylimidazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-1,2-oxazole
CID 157178042
Bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
CID 157391497
1-Cyclopropyl-5-propan-2-ylimidazole;5-cyclopropyl-1-propan-2-ylimidazole;bis(4-cyclopropyl-3-propan-2-yl-1,2-oxazole);4-cyclopropyl-5-propan-2-yl-1,2-oxazole;bis(4-cyclopropyl-3-propan-2-yl-1,2,4-triazole);bis(5-cyclopropyl-1-propan-2-yltriazole);1-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
CID 157492845
3,4-Dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylimidazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-1,2-oxazole
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4-tert-butyl-1,5-dimethylimidazole;2-tert-butyl-5-methyl-1H-imidazole;4-tert-butyl-1-methylimidazole;5-tert-butyl-2-methyl-1H-imidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butyl-1-methyltriazole
CID 157797012
4-tert-butyl-1,5-dimethylimidazole;2-tert-butyl-5-methyl-1H-imidazole;4-tert-butyl-1-methylimidazole;5-tert-butyl-2-methyl-1H-imidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butyl-1-methyltriazole;methane
CID 157837935
3,5-Di(propan-2-yl)-1,2-oxazole;1,3-di(propan-2-yl)pyrazole;3,5-di(propan-2-yl)-1,2-thiazole;1-methyl-2,4-di(propan-2-yl)imidazole
CID 157906759

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).