5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C20H13F3N6O3 — CID 122479476

IUPAC5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(COc3cc(-c4n[nH]nc4C#N)cc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C20H13F3N6O3/c1-30-14-4-2-11(3-5-14)19-25-17(28-32-19)10-31-15-7-12(6-13(8-15)20(21,22)23)18-16(9-24)26-29-27-18/h2-8H,10H2,1H3,(H,26,27,29)
InChIKeyWLVADXFLQKKMOD-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.00
Rot. Bonds6

About 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479476) has the molecular formula C20H13F3N6O3 and a molecular weight of 442.36 g/mol. Its IUPAC name is 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479476
Molecular FormulaC20H13F3N6O3
Molecular Weight442.36 g/mol
Exact Mass442.10
IUPAC Name5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(COc3cc(-c4n[nH]nc4C#N)cc(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C20H13F3N6O3/c1-30-14-4-2-11(3-5-14)19-25-17(28-32-19)10-31-15-7-12(6-13(8-15)20(21,22)23)18-16(9-24)26-29-27-18/h2-8H,10H2,1H3,(H,26,27,29)
InChIKeyWLVADXFLQKKMOD-UHFFFAOYSA-N
XLogP4.00
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479481
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[3-(trifluoromethyl)-5-[(2,4,5-trifluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479434
5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479424
5-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477619
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
5-[3-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479489
3-[(3-methoxyphenoxy)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42880243
5-[3-[[6-methyl-3,6-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 170147259
5-[3-[(2-thiophen-2-ylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479455
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122479476) is 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is COc1ccc(-c2nc(COc3cc(-c4n[nH]nc4C#N)cc(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is WLVADXFLQKKMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O3/c1-30-14-4-2-11(3-5-14)19-25-17(28-32-19)10-31-15-7-12(6-13(8-15)20(21,22)23)18-16(9-24)26-29-27-18/h2-8H,10H2,1H3,(H,26,27,29).
What are the key properties of 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 442.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).