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

C40H74N10O2 — CID 159013677

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-11-13(12-8)10(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/h2*7H,1-6H3;2*1-6H3
InChIKeyJSUUXVJTGIGNEX-UHFFFAOYSA-N
MW727.10 g/mol
LogP9.99
Rot. Bonds

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

3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole (PubChem CID 159013677) has the molecular formula C40H74N10O2 and a molecular weight of 727.10 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;2,4-ditert-butyltriazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole
PubChem CID159013677
Molecular FormulaC40H74N10O2
Molecular Weight727.10 g/mol
Exact Mass726.60
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-11-13(12-8)10(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/h2*7H,1-6H3;2*1-6H3
InChIKeyJSUUXVJTGIGNEX-UHFFFAOYSA-N
XLogP9.99
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.10
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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
3,5-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
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
CID 159387258
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
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole
CID 160621042
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;2,5-dimethyl-1,3,4-oxadiazole
CID 160637464
1,4-Ditert-butylimidazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(3,5-ditert-butyl-1,2-oxazole);1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
CID 160718147
3,5-Ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole
CID 160996353
2,5-Dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);bis(2,5-dimethyltetrazole);2,4-dimethyltriazole
CID 161021707
2,5-Ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
CID 162075355
2,5-Diethyl-1,3,4-oxadiazole;3,5-diethyl-1,2,4-oxadiazole;3,5-diethyl-1,2-oxazole;1,4-diethyltriazole
CID 165076932
2-tert-butyl-5-ethyl-1,3,4-oxadiazole;3-tert-butyl-5-ethyl-1,2-oxazole;4-tert-butyl-2-ethyltriazole;bis(3-tert-butyl-5-methyl-1,2,4-oxadiazole);5-tert-butyl-2-methyltetrazole;5-tert-butyl-2-propan-2-yltetrazole;(E)-N-(cyclopropylmethoxy)-2,2-dimethylpropan-1-imine;3,3-dimethylbut-1-ene;(E)-2,2-dimethyl-N-propan-2-yloxypropan-1-imine;(E)-N-ethoxy-2,2-dimethylpentan-3-imine;(2-methylpropan-2-yl)oxymethylcyclopropane;2-methyl-2-propoxypropane
CID 172917981

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;2,4-ditert-butyltriazole?
The IUPAC name of 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) is 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole.
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;2,4-ditert-butyltriazole?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cnn(C(C)(C)C)n1.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;2,4-ditert-butyltriazole?
The InChIKey is JSUUXVJTGIGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-11-13(12-8)10(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/h2*7H,1-6H3;2*1-6H3.
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;2,4-ditert-butyltriazole?
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole has a molecular weight of 727.10 g/mol, XLogP of 9.99, 0 rotatable bonds, 0 hydrogen bond donors, and 12 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;2,4-ditert-butyltriazole is sourced from PubChem (CID 159013677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).