3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole

C21H38N8O — CID 158029237

IUPAC3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole
SMILESCc1cc(C(C)(C)C)no1.Cc1cn(C(C)(C)C)nn1.Cc1nnnn1C(C)(C)C
InChIInChI=1S/C8H13NO.C7H13N3.C6H12N4/c1-6-5-7(9-10-6)8(2,3)4;1-6-5-10(9-8-6)7(2,3)4;1-5-7-8-9-10(5)6(2,3)4/h2*5H,1-4H3;1-4H3
InChIKeyFGZDJUKGVKCEKN-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.36
Rot. Bonds

About 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole

3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole (PubChem CID 158029237) has the molecular formula C21H38N8O and a molecular weight of 418.59 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole
PubChem CID158029237
Molecular FormulaC21H38N8O
Molecular Weight418.59 g/mol
Exact Mass418.32
IUPAC Name3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole
SMILESCc1cc(C(C)(C)C)no1.Cc1cn(C(C)(C)C)nn1.Cc1nnnn1C(C)(C)C
InChIInChI=1S/C8H13NO.C7H13N3.C6H12N4/c1-6-5-7(9-10-6)8(2,3)4;1-6-5-10(9-8-6)7(2,3)4;1-5-7-8-9-10(5)6(2,3)4/h2*5H,1-4H3;1-4H3
InChIKeyFGZDJUKGVKCEKN-UHFFFAOYSA-N
XLogP4.36
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole;methane
CID 157568886
3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole
CID 158735368
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
CID 159204683
3-Tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole;methane
CID 160976928

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole?
The IUPAC name of 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole (CID 158029237) is 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole.
What is the SMILES notation for 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole?
The canonical SMILES for 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole is Cc1cc(C(C)(C)C)no1.Cc1cn(C(C)(C)C)nn1.Cc1nnnn1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole?
The InChIKey is FGZDJUKGVKCEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C7H13N3.C6H12N4/c1-6-5-7(9-10-6)8(2,3)4;1-6-5-10(9-8-6)7(2,3)4;1-5-7-8-9-10(5)6(2,3)4/h2*5H,1-4H3;1-4H3.
What are the key properties of 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole?
3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole has a molecular weight of 418.59 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole is sourced from PubChem (CID 158029237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).