N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

C22H23FN4O3 — CID 46005908

IUPACN-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCCN(C)C(=O)c1nn(-c2ccc(C)c(F)c2)c(=O)n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C22H23FN4O3/c1-5-25(4)20(28)19-21(29)26(15(3)16-9-7-6-8-10-16)22(30)27(24-19)17-12-11-14(2)18(23)13-17/h6-13,15H,5H2,1-4H3
InChIKeyISPKPBFJFCKOOY-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.54
Rot. Bonds5

About N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46005908) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46005908
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCCN(C)C(=O)c1nn(-c2ccc(C)c(F)c2)c(=O)n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C22H23FN4O3/c1-5-25(4)20(28)19-21(29)26(15(3)16-9-7-6-8-10-16)22(30)27(24-19)17-12-11-14(2)18(23)13-17/h6-13,15H,5H2,1-4H3
InChIKeyISPKPBFJFCKOOY-UHFFFAOYSA-N
XLogP2.54
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46005904
2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159780
2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159802
N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005858
N,N-diethyl-2-(2-fluorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46003977
2-(3-chloro-4-methylphenyl)-N-ethyl-4-[(2-fluorophenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836403
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
2-(2-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158841
4-benzyl-2-(3,5-dimethylphenyl)-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006052
2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 93158985
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836464

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (CID 46005908) is N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is CCN(C)C(=O)c1nn(-c2ccc(C)c(F)c2)c(=O)n(C(C)c2ccccc2)c1=O.
What is the InChIKey of N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is ISPKPBFJFCKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-5-25(4)20(28)19-21(29)26(15(3)16-9-7-6-8-10-16)22(30)27(24-19)17-12-11-14(2)18(23)13-17/h6-13,15H,5H2,1-4H3.
What are the key properties of N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).