bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole

C43H76N6O2S — CID 157431122

IUPACbis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;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)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/2C11H19NO.C11H19NS.C10H19N3/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h3*7H,1-6H3;1-6H3,(H,11,12,13)
InChIKeyBQNWQZGARNAJKK-UHFFFAOYSA-N
MW741.19 g/mol
LogP12.68
Rot. Bonds

About bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole

bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole (PubChem CID 157431122) has the molecular formula C43H76N6O2S and a molecular weight of 741.19 g/mol. Its IUPAC name is bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Namebis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole
PubChem CID157431122
Molecular FormulaC43H76N6O2S
Molecular Weight741.19 g/mol
Exact Mass740.58
IUPAC Namebis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;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)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/2C11H19NO.C11H19NS.C10H19N3/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h3*7H,1-6H3;1-6H3,(H,11,12,13)
InChIKeyBQNWQZGARNAJKK-UHFFFAOYSA-N
XLogP12.68
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.19
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole
CID 159082075
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
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole
CID 160410571
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
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
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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 161153792
3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole
CID 161291599
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);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole
CID 161301810

Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?
The IUPAC name of 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) is bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole.
What is the SMILES notation for bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?
The canonical SMILES for bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;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)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?
The InChIKey is BQNWQZGARNAJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19NO.C11H19NS.C10H19N3/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h3*7H,1-6H3;1-6H3,(H,11,12,13).
What are the key properties of bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole?
bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole has a molecular weight of 741.19 g/mol, XLogP of 12.68, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;3,5-ditert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 157431122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).