(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide

C17H18F3N5O — CID 90349260

IUPAC(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN3CCCC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N5O/c1-12-8-13(10-14(9-12)17(18,19)20)16-21-11-25(23-16)7-4-15(26)22-24-5-2-3-6-24/h4,7-11H,2-3,5-6H2,1H3,(H,22,26)/b7-4-
InChIKeyMPHLUTGYAGCAHF-DAXSKMNVSA-N
MW365.36 g/mol
LogP2.87
Rot. Bonds4

About (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide

(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide (PubChem CID 90349260) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
PubChem CID90349260
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN3CCCC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N5O/c1-12-8-13(10-14(9-12)17(18,19)20)16-21-11-25(23-16)7-4-15(26)22-24-5-2-3-6-24/h4,7-11H,2-3,5-6H2,1H3,(H,22,26)/b7-4-
InChIKeyMPHLUTGYAGCAHF-DAXSKMNVSA-N
XLogP2.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 71496742
(2e)-3-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}-1-(3,3-Difluoroazetidin-1-Yl)prop-2-En-1-One
CID 71493501
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide
CID 86580779
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)prop-2-enamide
CID 177380409
CID 77992924
CID 77992924
(Z)-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylamide
CID 176732636
(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
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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70847713
(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 71250751

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide (CID 90349260) is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide is Cc1cc(-c2ncn(/C=C\C(=O)NN3CCCC3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
The InChIKey is MPHLUTGYAGCAHF-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-12-8-13(10-14(9-12)17(18,19)20)16-21-11-25(23-16)7-4-15(26)22-24-5-2-3-6-24/h4,7-11H,2-3,5-6H2,1H3,(H,22,26)/b7-4-.
What are the key properties of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide has a molecular weight of 365.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide is sourced from PubChem (CID 90349260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).