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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

C42H75N7O2S — CID 159811763

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/2C11H19NO.C10H19N3.C10H18N2S/c2*1-10(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;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h2*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3
InChIKeyNLCQPERQIRQUCE-UHFFFAOYSA-N
MW742.18 g/mol
LogP12.07
Rot. Bonds

About 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

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 (PubChem CID 159811763) has the molecular formula C42H75N7O2S and a molecular weight of 742.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameBis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
PubChem CID159811763
Molecular FormulaC42H75N7O2S
Molecular Weight742.18 g/mol
Exact Mass741.57
IUPAC Namebis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/2C11H19NO.C10H19N3.C10H18N2S/c2*1-10(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;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h2*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3
InChIKeyNLCQPERQIRQUCE-UHFFFAOYSA-N
XLogP12.07
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.18
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1.
What is the InChIKey of 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?
The InChIKey is NLCQPERQIRQUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19NO.C10H19N3.C10H18N2S/c2*1-10(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;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h2*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3.
What are the key properties of 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?
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 has a molecular weight of 742.18 g/mol, XLogP of 12.07, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159811763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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