7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole

C55H64N14O4 — CID 157171816

IUPAC7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole
SMILESCCc1cn(-c2ccc(C(C)C)c3cnoc23)cn1.CCc1ncn(-c2ccc(C(C)C)cc2OC)n1.Cc1ncn(-c2ccc(C(C)C)c3cnoc23)n1.Cc1ncn(-c2ccc(C(C)C)c3ncoc23)n1
InChIInChI=1S/C15H17N3O.C14H19N3O.2C13H14N4O/c1-4-11-8-18(9-16-11)14-6-5-12(10(2)3)13-7-17-19-15(13)14;1-5-14-15-9-17(16-14)12-7-6-11(10(2)3)8-13(12)18-4;1-8(2)10-4-5-12(13-11(10)6-15-18-13)17-7-14-9(3)16-17;1-8(2)10-4-5-11(13-12(10)15-7-18-13)17-6-14-9(3)16-17/h5-10H,4H2,1-3H3;6-10H,5H2,1-4H3;2*4-8H,1-3H3
InChIKeyANOAFUXIDRPRNR-UHFFFAOYSA-N
MW985.21 g/mol
LogP12.34
Rot. Bonds11

About 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole

7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole (PubChem CID 157171816) has the molecular formula C55H64N14O4 and a molecular weight of 985.21 g/mol. Its IUPAC name is 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole
PubChem CID157171816
Molecular FormulaC55H64N14O4
Molecular Weight985.21 g/mol
Exact Mass984.52
IUPAC Name7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole
SMILESCCc1cn(-c2ccc(C(C)C)c3cnoc23)cn1.CCc1ncn(-c2ccc(C(C)C)cc2OC)n1.Cc1ncn(-c2ccc(C(C)C)c3cnoc23)n1.Cc1ncn(-c2ccc(C(C)C)c3ncoc23)n1
InChIInChI=1S/C15H17N3O.C14H19N3O.2C13H14N4O/c1-4-11-8-18(9-16-11)14-6-5-12(10(2)3)13-7-17-19-15(13)14;1-5-14-15-9-17(16-14)12-7-6-11(10(2)3)8-13(12)18-4;1-8(2)10-4-5-12(13-11(10)6-15-18-13)17-7-14-9(3)16-17;1-8(2)10-4-5-11(13-12(10)15-7-18-13)17-6-14-9(3)16-17/h5-10H,4H2,1-3H3;6-10H,5H2,1-4H3;2*4-8H,1-3H3
InChIKeyANOAFUXIDRPRNR-UHFFFAOYSA-N
XLogP12.34
TPSA197.27 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.21
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole with MolForge

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Related Compounds

5-Chloro-4-methyl-1-[4-propan-2-yl-2-(trifluoromethoxy)phenyl]imidazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;1-(2-fluoro-4-propan-2-ylphenyl)-4-methylimidazole;1-(2-methoxy-4-propan-2-ylphenyl)imidazole;2-(4-methylimidazol-1-yl)-5-propan-2-ylpyridine;4-methyl-1-[4-propan-2-yl-2-(trifluoromethoxy)phenyl]imidazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole
CID 159948626
5-Chloro-1-(2-methoxy-4-propan-2-ylphenyl)-4-methylimidazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;1-(2-fluoro-4-propan-2-ylphenyl)-4-methylimidazole;1-(2-methoxy-4-propan-2-ylphenyl)imidazole;2-(4-methylimidazol-1-yl)-5-propan-2-ylpyridine;4-methyl-1-[4-propan-2-yl-2-(trifluoromethoxy)phenyl]imidazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole
CID 161666987
2-[[2-[4-(3,4-Dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole
CID 69499388
2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole
CID 140978005
N-[4-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-[6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-[N-methyl-4-(1,3-oxazol-5-yl)anilino]phenyl]-3-pyridinyl]-N-methylanilino]phenyl]methyl]imidazol-1-yl]phenyl]-N,3,5-trimethyl-1,2-benzoxazol-6-amine
CID 155331793
12-[2-[2-(1,3-Diphenyl-1,2,4-triazol-1-ium-4-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[1-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 157110319
1-(1,1-Dimethyl-4-propan-2-yl-2,3-dihydro-1-benzosilol-7-yl)-4-methylimidazole;4-(methoxymethyl)-1-(2-methoxy-4-propan-2-ylphenyl)imidazole;1-(2-methoxy-4-propan-2-ylphenyl)-3-methyl-1,2,4-triazole;7-(4-methylimidazol-1-yl)-4-propan-2-yl-1,2-benzothiazole;7-(4-methylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;4-methyl-1-(4-propan-2-yl-2-propoxyphenyl)imidazole
CID 157185680
2-(3-Dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));2-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]-9-phenylcarbazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole)
CID 157218241
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,2-benzoxazole;6-methyl-1,3-benzoxazole;2-methylnaphthalene
CID 157248855
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylcinnoline;7-methylisoquinoline;2-methylnaphthalene;6-methylphthalazine;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 157277947
7-(1-Cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole;7-[1-(cyclohexylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(cyclopentylmethyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;7-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285323
2-(3-Dibenzofuran-3-ylbenzene-6-id-1-yl)-1,3-oxazole;bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);2-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]-9-phenylcarbazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);bis(rhodium(3+))
CID 157302771

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole (CID 157171816) is 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole is CCc1cn(-c2ccc(C(C)C)c3cnoc23)cn1.CCc1ncn(-c2ccc(C(C)C)cc2OC)n1.Cc1ncn(-c2ccc(C(C)C)c3cnoc23)n1.Cc1ncn(-c2ccc(C(C)C)c3ncoc23)n1.
What is the InChIKey of 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole?
The InChIKey is ANOAFUXIDRPRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.C14H19N3O.2C13H14N4O/c1-4-11-8-18(9-16-11)14-6-5-12(10(2)3)13-7-17-19-15(13)14;1-5-14-15-9-17(16-14)12-7-6-11(10(2)3)8-13(12)18-4;1-8(2)10-4-5-12(13-11(10)6-15-18-13)17-7-14-9(3)16-17;1-8(2)10-4-5-11(13-12(10)15-7-18-13)17-6-14-9(3)16-17/h5-10H,4H2,1-3H3;6-10H,5H2,1-4H3;2*4-8H,1-3H3.
What are the key properties of 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole?
7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole has a molecular weight of 985.21 g/mol, XLogP of 12.34, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylimidazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;3-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-1,2,4-triazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,2-benzoxazole;7-(3-methyl-1,2,4-triazol-1-yl)-4-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 157171816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).