(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide

C13H7BrF6N4O — CID 86582715

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
SMILESNC(=O)/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H7BrF6N4O/c14-9(10(21)25)4-24-5-22-11(23-24)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-5H,(H2,21,25)/b9-4+
InChIKeyHBVDYJJWHRUQMW-RUDMXATFSA-N
MW429.12 g/mol
LogP3.66
Rot. Bonds3

About (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide (PubChem CID 86582715) has the molecular formula C13H7BrF6N4O and a molecular weight of 429.12 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
PubChem CID86582715
Molecular FormulaC13H7BrF6N4O
Molecular Weight429.12 g/mol
Exact Mass427.97
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
SMILESNC(=O)/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H7BrF6N4O/c14-9(10(21)25)4-24-5-22-11(23-24)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-5H,(H2,21,25)/b9-4+
InChIKeyHBVDYJJWHRUQMW-RUDMXATFSA-N
XLogP3.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86294537
(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
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
CID 77992924
CID 77992924
(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
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70847713

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide (CID 86582715) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide is NC(=O)/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
The InChIKey is HBVDYJJWHRUQMW-RUDMXATFSA-N. The full InChI is InChI=1S/C13H7BrF6N4O/c14-9(10(21)25)4-24-5-22-11(23-24)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-5H,(H2,21,25)/b9-4+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide has a molecular weight of 429.12 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide is sourced from PubChem (CID 86582715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).