5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine

C56H82N10O2 — CID 157292526

IUPAC5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1cc2cnoc2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2nc1C(C)(C)C.CC(C)(C)c1cc2oncc2nc1C(C)(C)C
InChIInChI=1S/C15H21NO.C14H21N3.C14H20N2O.C13H20N4/c1-14(2,3)11-7-10-9-16-17-13(10)8-12(11)15(4,5)6;1-13(2,3)10-7-12-16-15-9-17(12)8-11(10)14(4,5)6;1-13(2,3)9-7-11-10(8-15-17-11)16-12(9)14(4,5)6;1-12(2,3)9-7-10-15-14-8-17(10)16-11(9)13(4,5)6/h2*7-9H,1-6H3;2*7-8H,1-6H3
InChIKeyBAYXISPOPCHNAU-UHFFFAOYSA-N
MW927.34 g/mol
LogP14.28
Rot. Bonds

About 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine

5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 157292526) has the molecular formula C56H82N10O2 and a molecular weight of 927.34 g/mol. Its IUPAC name is 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID157292526
Molecular FormulaC56H82N10O2
Molecular Weight927.34 g/mol
Exact Mass926.66
IUPAC Name5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1cc2cnoc2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2nc1C(C)(C)C.CC(C)(C)c1cc2oncc2nc1C(C)(C)C
InChIInChI=1S/C15H21NO.C14H21N3.C14H20N2O.C13H20N4/c1-14(2,3)11-7-10-9-16-17-13(10)8-12(11)15(4,5)6;1-13(2,3)10-7-12-16-15-9-17(12)8-11(10)14(4,5)6;1-13(2,3)9-7-11-10(8-15-17-11)16-12(9)14(4,5)6;1-12(2,3)9-7-10-15-14-8-17(10)16-11(9)13(4,5)6/h2*7-9H,1-6H3;2*7-8H,1-6H3
InChIKeyBAYXISPOPCHNAU-UHFFFAOYSA-N
XLogP14.28
TPSA138.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.34
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

7-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-[[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;methane
CID 157216729
N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole
CID 158210941
6-Tert-butyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4,5,6-trimethyl-1,2-benzoxazole
CID 159106740
3-[[3-(1,1-Difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4,5-dimethyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4,6-dimethyl-1,2-benzoxazole;3-[[2-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
CID 160398760
3-[[3-(1,1-Difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-1,2-benzoxazole;3-[[3-(2,2-difluoropropyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazole
CID 160689202
N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole
CID 161886723
6-[[[2-[(2-Methylimidazo[1,2-a]pyridin-6-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]-1,2-benzoxazol-3-amine
CID 118482365
ethane;6-propan-2-yl-1,2-benzoxazol-3-amine;5-propan-2-yl-1H-indene;6-propan-2-yl-[1,2]oxazolo[4,5-b]pyridin-3-amine;(4-propan-2-ylphenyl)methanamine;5-(4-propan-2-ylphenyl)-1H-pyrazole;7-propan-2-ylquinazolin-4-amine
CID 157093777
3-tert-butyl-2,1-benzoxazole;4-tert-butyl-2,1-benzoxazole;6-tert-butyl-2,1-benzoxazole;1-tert-butyl-5,6-dihydrocyclopenta[b]pyridine;3-tert-butylimidazo[1,2-b]pyridazine;6-tert-butylimidazo[1,2-b]pyridazine;5-tert-butyl-2H-indole;7-tert-butyl-2H-indole;3-tert-butyl-[1,2]oxazolo[4,3-b]pyridine;5-tert-butyl-[1,2]oxazolo[4,3-b]pyridine
CID 157108110
5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 158357789
9-[[4-(1,2-Benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one
CID 160906762
5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166117244

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 157292526) is 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1cc2cnoc2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2nc1C(C)(C)C.CC(C)(C)c1cc2oncc2nc1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BAYXISPOPCHNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C14H21N3.C14H20N2O.C13H20N4/c1-14(2,3)11-7-10-9-16-17-13(10)8-12(11)15(4,5)6;1-13(2,3)10-7-12-16-15-9-17(12)8-11(10)14(4,5)6;1-13(2,3)9-7-11-10(8-15-17-11)16-12(9)14(4,5)6;1-12(2,3)9-7-10-15-14-8-17(10)16-11(9)13(4,5)6/h2*7-9H,1-6H3;2*7-8H,1-6H3.
What are the key properties of 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?
5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 927.34 g/mol, XLogP of 14.28, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 157292526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).