2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

C14H10F3N5O2 — CID 70814894

IUPAC2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2ncn(/C=C/c3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O2/c1-23-11-5-9(4-10(6-11)14(15,16)17)13-18-7-22(21-13)3-2-12-20-19-8-24-12/h2-8H,1H3/b3-2+
InChIKeyINEKMXPDNAXCDW-NSCUHMNNSA-N
MW337.26 g/mol
LogP2.98
Rot. Bonds4

About 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole

2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 70814894) has the molecular formula C14H10F3N5O2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID70814894
Molecular FormulaC14H10F3N5O2
Molecular Weight337.26 g/mol
Exact Mass337.08
IUPAC Name2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2ncn(/C=C/c3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N5O2/c1-23-11-5-9(4-10(6-11)14(15,16)17)13-18-7-22(21-13)3-2-12-20-19-8-24-12/h2-8H,1H3/b3-2+
InChIKeyINEKMXPDNAXCDW-NSCUHMNNSA-N
XLogP2.98
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 70814894) is 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is COc1cc(-c2ncn(/C=C/c3nnco3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is INEKMXPDNAXCDW-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H10F3N5O2/c1-23-11-5-9(4-10(6-11)14(15,16)17)13-18-7-22(21-13)3-2-12-20-19-8-24-12/h2-8H,1H3/b3-2+.
What are the key properties of 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 337.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70814894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).