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

C17H15F6N5O — CID 71492983

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCCC1
InChIInChI=1S/C17H15F6N5O/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)6-3-14(29)25-27-4-1-2-5-27/h3,6-10H,1-2,4-5H2,(H,25,29)/b6-3-
InChIKeyQOPNZHZJEKAXRW-UTCJRWHESA-N
MW419.33 g/mol
LogP3.58
Rot. Bonds4

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide (PubChem CID 71492983) has the molecular formula C17H15F6N5O and a molecular weight of 419.33 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
PubChem CID71492983
Molecular FormulaC17H15F6N5O
Molecular Weight419.33 g/mol
Exact Mass419.12
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCCC1
InChIInChI=1S/C17H15F6N5O/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)6-3-14(29)25-27-4-1-2-5-27/h3,6-10H,1-2,4-5H2,(H,25,29)/b6-3-
InChIKeyQOPNZHZJEKAXRW-UTCJRWHESA-N
XLogP3.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.58
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-(2,3-difluorophenyl)prop-2-enamide
CID 168269958
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,4,5-trifluorophenyl)prop-2-enamide
CID 168287554
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide (CID 71492983) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCCC1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
The InChIKey is QOPNZHZJEKAXRW-UTCJRWHESA-N. The full InChI is InChI=1S/C17H15F6N5O/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)6-3-14(29)25-27-4-1-2-5-27/h3,6-10H,1-2,4-5H2,(H,25,29)/b6-3-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide has a molecular weight of 419.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-pyrrolidin-1-ylprop-2-enamide is sourced from PubChem (CID 71492983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).