6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione

C24H24FN5O4 — CID 46004990

IUPAC6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)N1CCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccccc3F)c2=O)CC1
InChIInChI=1S/C24H24FN5O4/c1-16-6-5-8-19(14-16)30-24(34)29(15-18-7-3-4-9-20(18)25)23(33)21(26-30)22(32)28-12-10-27(11-13-28)17(2)31/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVNMRPAFQFBZZQM-UHFFFAOYSA-N
MW465.49 g/mol
LogP1.19
Rot. Bonds4

About 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione

6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 46004990) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
PubChem CID46004990
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)N1CCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccccc3F)c2=O)CC1
InChIInChI=1S/C24H24FN5O4/c1-16-6-5-8-19(14-16)30-24(34)29(15-18-7-3-4-9-20(18)25)23(33)21(26-30)22(32)28-12-10-27(11-13-28)17(2)31/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVNMRPAFQFBZZQM-UHFFFAOYSA-N
XLogP1.19
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46005169
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826
4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004776
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004511
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005012
6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42836060
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003740
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
N-ethyl-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005082

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione (CID 46004990) is 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione is CC(=O)N1CCN(C(=O)c2nn(-c3cccc(C)c3)c(=O)n(Cc3ccccc3F)c2=O)CC1.
What is the InChIKey of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is VNMRPAFQFBZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-16-6-5-8-19(14-16)30-24(34)29(15-18-7-3-4-9-20(18)25)23(33)21(26-30)22(32)28-12-10-27(11-13-28)17(2)31/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione?
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 465.49 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46004990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).