1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one

C14H16F3N5O3 — CID 54441165

IUPAC1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
SMILESCCOc1ccc(-n2cnc(NNC(F)(F)F)nc2=O)cc1OCC
InChIInChI=1S/C14H16F3N5O3/c1-3-24-10-6-5-9(7-11(10)25-4-2)22-8-18-12(19-13(22)23)20-21-14(15,16)17/h5-8,21H,3-4H2,1-2H3,(H,19,20,23)
InChIKeyWOEQQIDEFWXEOH-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.86
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one

1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one (PubChem CID 54441165) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
PubChem CID54441165
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
SMILESCCOc1ccc(-n2cnc(NNC(F)(F)F)nc2=O)cc1OCC
InChIInChI=1S/C14H16F3N5O3/c1-3-24-10-6-5-9(7-11(10)25-4-2)22-8-18-12(19-13(22)23)20-21-14(15,16)17/h5-8,21H,3-4H2,1-2H3,(H,19,20,23)
InChIKeyWOEQQIDEFWXEOH-UHFFFAOYSA-N
XLogP1.86
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-diethoxyphenyl)-4-(2-phenylhydrazinyl)-1,3,5-triazin-2-one
CID 54436662
1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one
CID 54250487
4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one
CID 70389693
1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole
CID 43394734
1-(3,4-diethoxyphenyl)imidazolidine-2,4,5-trione
CID 2117405
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one
CID 18592076
N-[[3-(4-ethoxy-3-fluorophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107447060
3-[1-(3,4-diethoxyphenyl)tetrazol-5-yl]propan-1-amine
CID 82228131
4-(N-aminoanilino)-1-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-one
CID 70390389
4-(3,4-diethoxyphenyl)morpholine
CID 154477521

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one (CID 54441165) is 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one is CCOc1ccc(-n2cnc(NNC(F)(F)F)nc2=O)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The InChIKey is WOEQQIDEFWXEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-3-24-10-6-5-9(7-11(10)25-4-2)22-8-18-12(19-13(22)23)20-21-14(15,16)17/h5-8,21H,3-4H2,1-2H3,(H,19,20,23).
What are the key properties of 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one has a molecular weight of 359.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 54441165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).