3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

C13H9F3N6O — CID 70566482

IUPAC3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESN#Cc1cc(-c2ncn(C=CC(=O)NN)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-19-7-22(21-12)2-1-11(23)20-18/h1-5,7H,18H2,(H,20,23)
InChIKeyZLEYNHZGMVPTPG-UHFFFAOYSA-N
MW322.25 g/mol
LogP1.30
Rot. Bonds3

About 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 70566482) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID70566482
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESN#Cc1cc(-c2ncn(C=CC(=O)NN)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-19-7-22(21-12)2-1-11(23)20-18/h1-5,7H,18H2,(H,20,23)
InChIKeyZLEYNHZGMVPTPG-UHFFFAOYSA-N
XLogP1.30
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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
CID 77992924
CID 77992924
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)prop-2-enamide
CID 177380409
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
(Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561924
3-[3-[3-Cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561927
3-(1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)benzonitrile
CID 70564838
3-[1-[2-(1,3,4-Oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 70565294
(Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70566480
(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 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 70566482) is 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is N#Cc1cc(-c2ncn(C=CC(=O)NN)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is ZLEYNHZGMVPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-19-7-22(21-12)2-1-11(23)20-18/h1-5,7H,18H2,(H,20,23).
What are the key properties of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 322.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 70566482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).