3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde

C15H9F3N4O2 — CID 137482094

IUPAC3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(-c2ncn(/C=C\c3ccon3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N4O2/c16-15(17,18)12-6-10(8-23)5-11(7-12)14-19-9-22(20-14)3-1-13-2-4-24-21-13/h1-9H/b3-1-
InChIKeyGHPZNWCLAUUKQT-IWQZZHSRSA-N
MW334.26 g/mol
LogP3.39
Rot. Bonds4

About 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde

3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde (PubChem CID 137482094) has the molecular formula C15H9F3N4O2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
PubChem CID137482094
Molecular FormulaC15H9F3N4O2
Molecular Weight334.26 g/mol
Exact Mass334.07
IUPAC Name3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(-c2ncn(/C=C\c3ccon3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N4O2/c16-15(17,18)12-6-10(8-23)5-11(7-12)14-19-9-22(20-14)3-1-13-2-4-24-21-13/h1-9H/b3-1-
InChIKeyGHPZNWCLAUUKQT-IWQZZHSRSA-N
XLogP3.39
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
CID 137482091
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846
2-[2-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70814861
5-[2-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine
CID 70814875
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
CID 86581373
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
CID 71493499
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ium-4-ylprop-2-enamide
CID 144523477
tert-butyl N-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]carbamate
CID 146156025
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
CID 123148112
acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde
CID 142362194

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde (CID 137482094) is 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(-c2ncn(/C=C\c3ccon3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is GHPZNWCLAUUKQT-IWQZZHSRSA-N. The full InChI is InChI=1S/C15H9F3N4O2/c16-15(17,18)12-6-10(8-23)5-11(7-12)14-19-9-22(20-14)3-1-13-2-4-24-21-13/h1-9H/b3-1-.
What are the key properties of 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 334.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-2-(1,2-oxazol-3-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 137482094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).