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;methane

C46H91N7O2S — CID 160607245

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;methane
SMILESC.C.C.C.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
InChIInChI=1S/2C11H19NO.C10H19N3.C10H18N2S.4CH4/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;4*1H4
InChIKeyRFAPDDFDUUQIMO-UHFFFAOYSA-N
MW806.35 g/mol
LogP14.62
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;methane

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;methane (PubChem CID 160607245) has the molecular formula C46H91N7O2S and a molecular weight of 806.35 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;methane.

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;methane
PubChem CID160607245
Molecular FormulaC46H91N7O2S
Molecular Weight806.35 g/mol
Exact Mass805.70
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;methane
SMILESC.C.C.C.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
InChIInChI=1S/2C11H19NO.C10H19N3.C10H18N2S.4CH4/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;4*1H4
InChIKeyRFAPDDFDUUQIMO-UHFFFAOYSA-N
XLogP14.62
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole
CID 157062579
bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 157431122
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158932758
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 159099435
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
CID 159387258
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane
CID 159759349
bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 159799382
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
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;2,5-di(propan-2-yl)-1,3,4-thiadiazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
CID 159877356
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
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole
CID 160716885
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 161063386

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;methane?
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;methane (CID 160607245) 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;methane.
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;methane?
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;methane is C.C.C.C.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;methane?
The InChIKey is RFAPDDFDUUQIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19NO.C10H19N3.C10H18N2S.4CH4/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;4*1H4.
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;methane?
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;methane has a molecular weight of 806.35 g/mol, XLogP of 14.62, 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;methane is sourced from PubChem (CID 160607245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).