2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole

C15H11F4N5O — CID 118674422

IUPAC2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
SMILESC=C(Cn1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1nnco1
InChIInChI=1S/C15H11F4N5O/c1-9(14-22-21-8-25-14)6-24-7-20-13(23-24)11-2-10(5-16)3-12(4-11)15(17,18)19/h2-4,7-8H,1,5-6H2
InChIKeyVPHSPNAUQXRRRE-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole

2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole (PubChem CID 118674422) has the molecular formula C15H11F4N5O and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
PubChem CID118674422
Molecular FormulaC15H11F4N5O
Molecular Weight353.28 g/mol
Exact Mass353.09
IUPAC Name2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
SMILESC=C(Cn1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1nnco1
InChIInChI=1S/C15H11F4N5O/c1-9(14-22-21-8-25-14)6-24-7-20-13(23-24)11-2-10(5-16)3-12(4-11)15(17,18)19/h2-4,7-8H,1,5-6H2
InChIKeyVPHSPNAUQXRRRE-UHFFFAOYSA-N
XLogP3.53
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(1R)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3,4-oxadiazol-2-yl)ethanethiol
CID 60150365
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
3-[1-[2-(1,3,4-Oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 70565294
2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847683
2-[2-[3-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 76553592
2-[2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 77942083
Prop-2-enyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294536
2-[3-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
CID 118673300
Prop-2-enyl 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 118674260

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole (CID 118674422) is 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole is C=C(Cn1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1nnco1.
What is the InChIKey of 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
The InChIKey is VPHSPNAUQXRRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O/c1-9(14-22-21-8-25-14)6-24-7-20-13(23-24)11-2-10(5-16)3-12(4-11)15(17,18)19/h2-4,7-8H,1,5-6H2.
What are the key properties of 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole?
2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole has a molecular weight of 353.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 118674422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).