N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide

C18H19F4N5O2 — CID 121360584

IUPACN'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide
SMILESCC(C)(C)C(=O)NNC(=O)/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H19F4N5O2/c1-17(2,3)16(29)25-24-14(28)4-5-27-10-23-15(26-27)12-6-11(9-19)7-13(8-12)18(20,21)22/h4-8,10H,9H2,1-3H3,(H,24,28)(H,25,29)/b5-4-
InChIKeyOWWJWMMWHFMMED-PLNGDYQASA-N
MW413.38 g/mol
LogP3.10
Rot. Bonds4

About N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide

N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide (PubChem CID 121360584) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide.

Molecular Properties

Compound NameN'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide
PubChem CID121360584
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC NameN'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide
SMILESCC(C)(C)C(=O)NNC(=O)/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H19F4N5O2/c1-17(2,3)16(29)25-24-14(28)4-5-27-10-23-15(26-27)12-6-11(9-19)7-13(8-12)18(20,21)22/h4-8,10H,9H2,1-3H3,(H,24,28)(H,25,29)/b5-4-
InChIKeyOWWJWMMWHFMMED-PLNGDYQASA-N
XLogP3.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(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)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylohydrazide
CID 70564058
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
(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 N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide?
The IUPAC name of N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide (CID 121360584) is N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide.
What is the SMILES notation for N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide?
The canonical SMILES for N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide is CC(C)(C)C(=O)NNC(=O)/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide?
The InChIKey is OWWJWMMWHFMMED-PLNGDYQASA-N. The full InChI is InChI=1S/C18H19F4N5O2/c1-17(2,3)16(29)25-24-14(28)4-5-27-10-23-15(26-27)12-6-11(9-19)7-13(8-12)18(20,21)22/h4-8,10H,9H2,1-3H3,(H,24,28)(H,25,29)/b5-4-.
What are the key properties of N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide?
N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide has a molecular weight of 413.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-2,2-dimethylpropanehydrazide is sourced from PubChem (CID 121360584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).