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

C51H95N13O — CID 157264768

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/2C11H20N2.C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-9(2,3)8-7-13(12-11-8)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*7-8H,1-6H3;7H,1-6H3;2*1-6H3
InChIKeyAXWHESZOBWSKCN-UHFFFAOYSA-N
MW906.41 g/mol
LogP12.59
Rot. Bonds

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

3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole (PubChem CID 157264768) has the molecular formula C51H95N13O and a molecular weight of 906.41 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
PubChem CID157264768
Molecular FormulaC51H95N13O
Molecular Weight906.41 g/mol
Exact Mass905.78
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/2C11H20N2.C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-9(2,3)8-7-13(12-11-8)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*7-8H,1-6H3;7H,1-6H3;2*1-6H3
InChIKeyAXWHESZOBWSKCN-UHFFFAOYSA-N
XLogP12.59
TPSA148.87 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.41
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
The IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole (CID 157264768) is 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole.
What is the SMILES notation for 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole is CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)c1.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;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
The InChIKey is AXWHESZOBWSKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.C10H19N3.C10H18N2O.C9H18N4/c1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-9(2,3)8-7-13(12-11-8)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*7-8H,1-6H3;7H,1-6H3;2*1-6H3.
What are the key properties of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole has a molecular weight of 906.41 g/mol, XLogP of 12.59, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole is sourced from PubChem (CID 157264768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).