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

C12H12F3N5O — CID 54245744

IUPAC1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
SMILESCc1cccc(C)c1-n1cnc(NNC(F)(F)F)nc1=O
InChIInChI=1S/C12H12F3N5O/c1-7-4-3-5-8(2)9(7)20-6-16-10(17-11(20)21)18-19-12(13,14)15/h3-6,19H,1-2H3,(H,17,18,21)
InChIKeyQTDQJVHAMKDBQZ-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.68
Rot. Bonds3

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

1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one (PubChem CID 54245744) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
PubChem CID54245744
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one
SMILESCc1cccc(C)c1-n1cnc(NNC(F)(F)F)nc1=O
InChIInChI=1S/C12H12F3N5O/c1-7-4-3-5-8(2)9(7)20-6-16-10(17-11(20)21)18-19-12(13,14)15/h3-6,19H,1-2H3,(H,17,18,21)
InChIKeyQTDQJVHAMKDBQZ-UHFFFAOYSA-N
XLogP1.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.68
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-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one (CID 54245744) is 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one is Cc1cccc(C)c1-n1cnc(NNC(F)(F)F)nc1=O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
The InChIKey is QTDQJVHAMKDBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-7-4-3-5-8(2)9(7)20-6-16-10(17-11(20)21)18-19-12(13,14)15/h3-6,19H,1-2H3,(H,17,18,21).
What are the key properties of 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one?
1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one has a molecular weight of 299.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 54245744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).