N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

C21H21FN4O3 — CID 42835825

IUPACN,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCCN(CC)C(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C21H21FN4O3/c1-3-24(4-2)19(27)18-20(28)25(14-15-10-8-9-13-17(15)22)21(29)26(23-18)16-11-6-5-7-12-16/h5-13H,3-4,14H2,1-2H3
InChIKeyYAXJCJDZRSCVMU-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.06
Rot. Bonds6

About N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide

N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 42835825) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID42835825
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCCN(CC)C(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C21H21FN4O3/c1-3-24(4-2)19(27)18-20(28)25(14-15-10-8-9-13-17(15)22)21(29)26(23-18)16-11-6-5-7-12-16/h5-13H,3-4,14H2,1-2H3
InChIKeyYAXJCJDZRSCVMU-UHFFFAOYSA-N
XLogP2.06
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835818
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826
N-benzyl-4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761
4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46149671
2-(3-chloro-4-methylphenyl)-N-ethyl-4-[(2-fluorophenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836403
N-ethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005652
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003740
4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004776
N,N-diethyl-2-(3-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005784
4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159673
N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005238
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 42835825) is N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is CCN(CC)C(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is YAXJCJDZRSCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-3-24(4-2)19(27)18-20(28)25(14-15-10-8-9-13-17(15)22)21(29)26(23-18)16-11-6-5-7-12-16/h5-13H,3-4,14H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).