1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one

C14H16F3N5O — CID 54075535

IUPAC1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
SMILESCCc1cccc(CC)c1-n1cnc(NNC(F)(F)F)nc1=O
InChIInChI=1S/C14H16F3N5O/c1-3-9-6-5-7-10(4-2)11(9)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)
InChIKeyMJKHJFWBALDYRL-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.19
Rot. Bonds5

About 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one

1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one (PubChem CID 54075535) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
PubChem CID54075535
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
SMILESCCc1cccc(CC)c1-n1cnc(NNC(F)(F)F)nc1=O
InChIInChI=1S/C14H16F3N5O/c1-3-9-6-5-7-10(4-2)11(9)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)
InChIKeyMJKHJFWBALDYRL-UHFFFAOYSA-N
XLogP2.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The IUPAC name of 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one (CID 54075535) is 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The canonical SMILES for 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one is CCc1cccc(CC)c1-n1cnc(NNC(F)(F)F)nc1=O.
What is the InChIKey of 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The InChIKey is MJKHJFWBALDYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-3-9-6-5-7-10(4-2)11(9)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-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one has a molecular weight of 327.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 54075535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).