2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C24H21FN4O4 — CID 46005862

IUPAC2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NCc3ccco3)nn(-c3ccc(C)c(F)c3)c2=O)c1
InChIInChI=1S/C24H21FN4O4/c1-15-5-3-6-17(11-15)14-28-23(31)21(22(30)26-13-19-7-4-10-33-19)27-29(24(28)32)18-9-8-16(2)20(25)12-18/h3-12H,13-14H2,1-2H3,(H,26,30)
InChIKeyNRNOJCMUQCVERV-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.72
Rot. Bonds6

About 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005862) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005862
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NCc3ccco3)nn(-c3ccc(C)c(F)c3)c2=O)c1
InChIInChI=1S/C24H21FN4O4/c1-15-5-3-6-17(11-15)14-28-23(31)21(22(30)26-13-19-7-4-10-33-19)27-29(24(28)32)18-9-8-16(2)20(25)12-18/h3-12H,13-14H2,1-2H3,(H,26,30)
InChIKeyNRNOJCMUQCVERV-UHFFFAOYSA-N
XLogP2.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364
2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836118
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005322
2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772
4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005390
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835761
2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836417
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003900

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005862) is 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)NCc3ccco3)nn(-c3ccc(C)c(F)c3)c2=O)c1.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is NRNOJCMUQCVERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-15-5-3-6-17(11-15)14-28-23(31)21(22(30)26-13-19-7-4-10-33-19)27-29(24(28)32)18-9-8-16(2)20(25)12-18/h3-12H,13-14H2,1-2H3,(H,26,30).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).