2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C17H12F8N4O — CID 86294537

IUPAC2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C17H12F8N4O/c1-9(14(30)28-6-15(18,19)7-28)5-29-8-26-13(27-29)10-2-11(16(20,21)22)4-12(3-10)17(23,24)25/h2-4,8H,1,5-7H2
InChIKeyNJANTQSBIXWORN-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.02
Rot. Bonds4

About 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 86294537) has the molecular formula C17H12F8N4O and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
PubChem CID86294537
Molecular FormulaC17H12F8N4O
Molecular Weight440.29 g/mol
Exact Mass440.09
IUPAC Name2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C17H12F8N4O/c1-9(14(30)28-6-15(18,19)7-28)5-29-8-26-13(27-29)10-2-11(16(20,21)22)4-12(3-10)17(23,24)25/h2-4,8H,1,5-7H2
InChIKeyNJANTQSBIXWORN-UHFFFAOYSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86582565
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 123255111
propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294538
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrimidin-2-amine
CID 141424953
5-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyridine-3-carbonitrile
CID 141424970
2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-4,5-dibromopentanoic acid
CID 175139440
2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide
CID 118674419
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
3-[(E)-1-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-4-methylpent-2-en-2-yl]pyridine
CID 141424957
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid
CID 138698846
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
CID 138698907
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
CID 122504709

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 86294537) is 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CC(F)(F)C1.
What is the InChIKey of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The InChIKey is NJANTQSBIXWORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8N4O/c1-9(14(30)28-6-15(18,19)7-28)5-29-8-26-13(27-29)10-2-11(16(20,21)22)4-12(3-10)17(23,24)25/h2-4,8H,1,5-7H2.
What are the key properties of 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 440.29 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 86294537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).