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

C47H92N6O2S — CID 159799382

IUPACbis(3,5-ditert-butyl-1,2-oxazole);2,4-ditert-butyl-1,3-thiazole;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)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/2C11H19NO.C11H19NS.C10H19N3.4CH4/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);4*1H4
InChIKeyNJOZSWIMHAAJLA-UHFFFAOYSA-N
MW805.36 g/mol
LogP15.22
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;methane

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 (PubChem CID 159799382) has the molecular formula C47H92N6O2S and a molecular weight of 805.36 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;methane.

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;methane
PubChem CID159799382
Molecular FormulaC47H92N6O2S
Molecular Weight805.36 g/mol
Exact Mass804.70
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;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)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/2C11H19NO.C11H19NS.C10H19N3.4CH4/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);4*1H4
InChIKeyNJOZSWIMHAAJLA-UHFFFAOYSA-N
XLogP15.22
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.36
LogP ≤ 515.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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);2,5-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;methane?
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;methane (CID 159799382) 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;methane.
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;methane?
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;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)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;methane?
The InChIKey is NJOZSWIMHAAJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H19NO.C11H19NS.C10H19N3.4CH4/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);4*1H4.
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;methane?
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 has a molecular weight of 805.36 g/mol, XLogP of 15.22, 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;methane is sourced from PubChem (CID 159799382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).