3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane

C33H67N7O2 — CID 159387258

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
SMILESC.C.C.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H18N2O.C9H18N4.3CH4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;;/h7H,1-6H3;2*1-6H3;3*1H4
InChIKeyLLQRAWBQERKQMK-UHFFFAOYSA-N
MW593.95 g/mol
LogP9.57
Rot. Bonds

About 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane

3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane (PubChem CID 159387258) has the molecular formula C33H67N7O2 and a molecular weight of 593.95 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
PubChem CID159387258
Molecular FormulaC33H67N7O2
Molecular Weight593.95 g/mol
Exact Mass593.54
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
SMILESC.C.C.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H18N2O.C9H18N4.3CH4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;;/h7H,1-6H3;2*1-6H3;3*1H4
InChIKeyLLQRAWBQERKQMK-UHFFFAOYSA-N
XLogP9.57
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.95
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

3-Tert-butyl-5-[5-(5-tert-butyl-1,2-oxazol-3-yl)-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazole
CID 132184076
5-Propan-2-yl-3-[5-(3-propan-2-yl-1,2-oxazol-5-yl)hexan-2-yl]-1,2,4-oxadiazole
CID 155129230
3,5-Di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole
CID 157548660
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
2,5-Di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole
CID 158819774
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158932758
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole
CID 159013677
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 159099435
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
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane
CID 159759349
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 159811763
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole;methane
CID 159849137

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane?
The IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane (CID 159387258) is 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane.
What is the SMILES notation for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane is C.C.C.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane?
The InChIKey is LLQRAWBQERKQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C10H18N2O.C9H18N4.3CH4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;;/h7H,1-6H3;2*1-6H3;3*1H4.
What are the key properties of 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane?
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane has a molecular weight of 593.95 g/mol, XLogP of 9.57, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane is sourced from PubChem (CID 159387258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).