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

C50H93N13O2 — CID 159204683

IUPAC3,5-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
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cn(C(C)(C)C)nn1.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.2C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(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/h3*7H,1-6H3;2*1-6H3
InChIKeyKPSNHEAOFUFCEW-UHFFFAOYSA-N
MW908.38 g/mol
LogP12.32
Rot. Bonds

About 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

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 (PubChem CID 159204683) has the molecular formula C50H93N13O2 and a molecular weight of 908.38 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;1,4-ditert-butyltriazole;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;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
PubChem CID159204683
Molecular FormulaC50H93N13O2
Molecular Weight908.38 g/mol
Exact Mass907.76
IUPAC Name3,5-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
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cn(C(C)(C)C)nn1.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.2C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(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/h3*7H,1-6H3;2*1-6H3
InChIKeyKPSNHEAOFUFCEW-UHFFFAOYSA-N
XLogP12.32
TPSA169.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.38
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

Bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
CID 157391497
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;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole
CID 158029237
2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158233726
Bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole
CID 158387714
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
1,4-Ditert-butylimidazole;1,4-ditert-butyl-3-methyl-2-methylideneimidazole;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-butylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
CID 159137052
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
CID 159387258
3,5-Di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;1,4-di(propan-2-yl)pyrazole;3,5-di(propan-2-yl)-1,2-thiazole;1,4-di(propan-2-yl)triazole
CID 159544499
4-Tert-butyl-3,5-di(propan-2-yl)-1,2-oxazole;3,4,5-tri(propan-2-yl)-1,2-oxazole;bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole
CID 159817992
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
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

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;1,4-ditert-butyltriazole;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;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole (CID 159204683) is 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.
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;1,4-ditert-butyltriazole;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;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cn(C(C)(C)C)nn1.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;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole?
The InChIKey is KPSNHEAOFUFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.2C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(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/h3*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;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole?
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 has a molecular weight of 908.38 g/mol, XLogP of 12.32, 0 rotatable bonds, 0 hydrogen bond donors, and 15 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;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole is sourced from PubChem (CID 159204683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).