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

C17H16F3N5O — CID 123514889

IUPAC2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESCC(C)Cc1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N5O/c1-11(2)5-12-6-13(8-14(7-12)17(18,19)20)16-21-9-25(24-16)4-3-15-23-22-10-26-15/h3-4,6-11H,5H2,1-2H3
InChIKeyHHJFNOVQGPUKIX-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.17
Rot. Bonds5

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

2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (PubChem CID 123514889) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
PubChem CID123514889
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
SMILESCC(C)Cc1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N5O/c1-11(2)5-12-6-13(8-14(7-12)17(18,19)20)16-21-9-25(24-16)4-3-15-23-22-10-26-15/h3-4,6-11H,5H2,1-2H3
InChIKeyHHJFNOVQGPUKIX-UHFFFAOYSA-N
XLogP4.17
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole with MolForge

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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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
3-[1-[2-(1,3,4-Oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 70565294
2-[2-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70814861
2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847683
(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 71250751
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N-(pyrrolidin-1-yl)acrylamide
CID 71492983
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 71493953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole (CID 123514889) is 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is CC(C)Cc1cc(-c2ncn(C=Cc3nnco3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
The InChIKey is HHJFNOVQGPUKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-11(2)5-12-6-13(8-14(7-12)17(18,19)20)16-21-9-25(24-16)4-3-15-23-22-10-26-15/h3-4,6-11H,5H2,1-2H3.
What are the key properties of 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole?
2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole has a molecular weight of 363.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 123514889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).