3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane

C28H51N5O — CID 164998729

IUPAC3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane
SMILESC.Cc1cnn(C)c1C(C)(C)C.Cc1coc(C)c1C(C)(C)C.Cc1nnn(C)c1C(C)(C)C
InChIInChI=1S/C10H16O.C9H16N2.C8H15N3.CH4/c1-7-6-11-8(2)9(7)10(3,4)5;1-7-6-10-11(5)8(7)9(2,3)4;1-6-7(8(2,3)4)11(5)10-9-6;/h2*6H,1-5H3;1-5H3;1H4
InChIKeyHXQNXMQYSBYIEU-UHFFFAOYSA-N
MW473.75 g/mol
LogP7.28
Rot. Bonds

About 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane

3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane (PubChem CID 164998729) has the molecular formula C28H51N5O and a molecular weight of 473.75 g/mol. Its IUPAC name is 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane.

Molecular Properties

Compound Name3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane
PubChem CID164998729
Molecular FormulaC28H51N5O
Molecular Weight473.75 g/mol
Exact Mass473.41
IUPAC Name3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane
SMILESC.Cc1cnn(C)c1C(C)(C)C.Cc1coc(C)c1C(C)(C)C.Cc1nnn(C)c1C(C)(C)C
InChIInChI=1S/C10H16O.C9H16N2.C8H15N3.CH4/c1-7-6-11-8(2)9(7)10(3,4)5;1-7-6-10-11(5)8(7)9(2,3)4;1-6-7(8(2,3)4)11(5)10-9-6;/h2*6H,1-5H3;1-5H3;1H4
InChIKeyHXQNXMQYSBYIEU-UHFFFAOYSA-N
XLogP7.28
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane?
The IUPAC name of 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane (CID 164998729) is 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane.
What is the SMILES notation for 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane?
The canonical SMILES for 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane is C.Cc1cnn(C)c1C(C)(C)C.Cc1coc(C)c1C(C)(C)C.Cc1nnn(C)c1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane?
The InChIKey is HXQNXMQYSBYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C9H16N2.C8H15N3.CH4/c1-7-6-11-8(2)9(7)10(3,4)5;1-7-6-10-11(5)8(7)9(2,3)4;1-6-7(8(2,3)4)11(5)10-9-6;/h2*6H,1-5H3;1-5H3;1H4.
What are the key properties of 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane?
3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane has a molecular weight of 473.75 g/mol, XLogP of 7.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole;methane is sourced from PubChem (CID 164998729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).