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

C14H7F6N5O — CID 76553592

IUPAC2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h1-7H
InChIKeyLDFXTRYMMZGKIC-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.99
Rot. Bonds3

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

2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 76553592) has the molecular formula C14H7F6N5O and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID76553592
Molecular FormulaC14H7F6N5O
Molecular Weight375.23 g/mol
Exact Mass375.06
IUPAC Name2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h1-7H
InChIKeyLDFXTRYMMZGKIC-UHFFFAOYSA-N
XLogP3.99
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 76553592) is 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is FC(F)(F)c1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is LDFXTRYMMZGKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h1-7H.
What are the key properties of 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 375.23 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 76553592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).