3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile

C14H7F3N6O — CID 70565294

IUPAC3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F3N6O/c15-14(16,17)11-4-9(6-18)3-10(5-11)13-19-7-23(22-13)2-1-12-21-20-8-24-12/h1-5,7-8H
InChIKeyORFWHQFGPGGDBD-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.85
Rot. Bonds3

About 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile

3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 70565294) has the molecular formula C14H7F3N6O and a molecular weight of 332.25 g/mol. Its IUPAC name is 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID70565294
Molecular FormulaC14H7F3N6O
Molecular Weight332.25 g/mol
Exact Mass332.06
IUPAC Name3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F3N6O/c15-14(16,17)11-4-9(6-18)3-10(5-11)13-19-7-23(22-13)2-1-12-21-20-8-24-12/h1-5,7-8H
InChIKeyORFWHQFGPGGDBD-UHFFFAOYSA-N
XLogP2.85
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-2-(2-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)vinyl)-1,3,4-oxadiazole
CID 57519758
2-(3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)prop-1-en-2-yl)-1,3,4-oxadiazole
CID 78425812
2-(2-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}ethyl)-1,3,4-Oxadiazole
CID 137348304
(Z)-2-(2-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)vinyl)-1,3,4-oxadiazole
CID 57524427
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
propan-2-yl (Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503904
propan-2-yl (E)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997045
Propan-2-yl 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997047
(Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561924
3-[3-[3-Cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561927
(Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70566480
3-[3-[3-Cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70566482

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile (CID 70565294) is 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is ORFWHQFGPGGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N6O/c15-14(16,17)11-4-9(6-18)3-10(5-11)13-19-7-23(22-13)2-1-12-21-20-8-24-12/h1-5,7-8H.
What are the key properties of 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile?
3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 332.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70565294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).