6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione

C12H9ClFN3O3 — CID 118652697

IUPAC6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1nn(C)c(=O)n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C12H9ClFN3O3/c1-6(18)10-11(19)17(12(20)16(2)15-10)7-3-4-9(14)8(13)5-7/h3-5H,1-2H3
InChIKeyVXDFIQSTCALLQC-UHFFFAOYSA-N
MW297.67 g/mol
LogP0.93
Rot. Bonds2

About 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione

6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione (PubChem CID 118652697) has the molecular formula C12H9ClFN3O3 and a molecular weight of 297.67 g/mol. Its IUPAC name is 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione
PubChem CID118652697
Molecular FormulaC12H9ClFN3O3
Molecular Weight297.67 g/mol
Exact Mass297.03
IUPAC Name6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1nn(C)c(=O)n(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C12H9ClFN3O3/c1-6(18)10-11(19)17(12(20)16(2)15-10)7-3-4-9(14)8(13)5-7/h3-5H,1-2H3
InChIKeyVXDFIQSTCALLQC-UHFFFAOYSA-N
XLogP0.93
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

ethyl 4-(2-chloro-4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655210
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490
4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 118652734
5-amino-1-(3-chloro-4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 82590028
methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
CID 705932
4-(4-chlorophenyl)-2-methyl-3,5-dioxo-N-(1-propyltetrazol-5-yl)-1,2,4-triazine-6-carboxamide
CID 118652771
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-methyl-1-(2-oxopropyl)pyrimidine-2,4-dione
CID 176510883
2-[3-(3-chloro-4-fluorophenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]-N-propylpropanamide
CID 71959526
1-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468
1-(3-chloro-4-fluorophenyl)-5-(2-hydroxypropan-2-yl)-2-methylpyridin-4-one
CID 82420472
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione (CID 118652697) is 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione is CC(=O)c1nn(C)c(=O)n(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is VXDFIQSTCALLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O3/c1-6(18)10-11(19)17(12(20)16(2)15-10)7-3-4-9(14)8(13)5-7/h3-5H,1-2H3.
What are the key properties of 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione?
6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 297.67 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 118652697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).