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

C27H47N5O — CID 161071919

IUPAC3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole
SMILESCc1cnn(C)c1C(C)(C)C.Cc1coc(C)c1C(C)(C)C.Cc1nnn(C)c1C(C)(C)C
InChIInChI=1S/C10H16O.C9H16N2.C8H15N3/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
InChIKeyUETRHWZFDVCQTD-UHFFFAOYSA-N
MW457.71 g/mol
LogP6.64
Rot. Bonds

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

3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole (PubChem CID 161071919) has the molecular formula C27H47N5O and a molecular weight of 457.71 g/mol. Its IUPAC name is 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole.

Molecular Properties

Compound Name3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole
PubChem CID161071919
Molecular FormulaC27H47N5O
Molecular Weight457.71 g/mol
Exact Mass457.38
IUPAC Name3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole
SMILESCc1cnn(C)c1C(C)(C)C.Cc1coc(C)c1C(C)(C)C.Cc1nnn(C)c1C(C)(C)C
InChIInChI=1S/C10H16O.C9H16N2.C8H15N3/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
InChIKeyUETRHWZFDVCQTD-UHFFFAOYSA-N
XLogP6.64
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole (CID 161071919) is 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole.
What is the SMILES notation for 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole?
The canonical SMILES for 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole is 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?
The InChIKey is UETRHWZFDVCQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C9H16N2.C8H15N3/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.
What are the key properties of 3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole?
3-tert-butyl-2,4-dimethylfuran;5-tert-butyl-1,4-dimethylpyrazole;5-tert-butyl-1,4-dimethyltriazole has a molecular weight of 457.71 g/mol, XLogP of 6.64, 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 is sourced from PubChem (CID 161071919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).