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

C83H153N19O2 — CID 161327124

IUPAC2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.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)c1cnn(C(C)(C)C)c1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/4C11H20N2.C10H19N3.2C10H18N2O.C9H18N4/c2*1-10(2,3)9-7-12-13(8-9)11(4,5)6;2*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)7-11-12-8(13-7)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/h4*7-8H,1-6H3;7H,1-6H3;3*1-6H3
InChIKeyVKXLLCUQEFVQPQ-UHFFFAOYSA-N
MW1449.27 g/mol
LogP21.13
Rot. Bonds

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

2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole (PubChem CID 161327124) has the molecular formula C83H153N19O2 and a molecular weight of 1449.27 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole.

Molecular Properties

Compound Name2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
PubChem CID161327124
Molecular FormulaC83H153N19O2
Molecular Weight1449.27 g/mol
Exact Mass1448.25
IUPAC Name2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.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)c1cnn(C(C)(C)C)c1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/4C11H20N2.C10H19N3.2C10H18N2O.C9H18N4/c2*1-10(2,3)9-7-12-13(8-9)11(4,5)6;2*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)7-11-12-8(13-7)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/h4*7-8H,1-6H3;7H,1-6H3;3*1-6H3
InChIKeyVKXLLCUQEFVQPQ-UHFFFAOYSA-N
XLogP21.13
TPSA223.43 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.27
LogP ≤ 521.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(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 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
The IUPAC name of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole (CID 161327124) is 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole.
What is the SMILES notation for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
The canonical SMILES for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(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)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)c1cnn(C(C)(C)C)c1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
The InChIKey is VKXLLCUQEFVQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H20N2.C10H19N3.2C10H18N2O.C9H18N4/c2*1-10(2,3)9-7-12-13(8-9)11(4,5)6;2*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)7-11-12-8(13-7)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/h4*7-8H,1-6H3;7H,1-6H3;3*1-6H3.
What are the key properties of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole?
2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole has a molecular weight of 1449.27 g/mol, XLogP of 21.13, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole is sourced from PubChem (CID 161327124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).