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

C22H16ClFN4O4 — CID 46005322

IUPAC2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H16ClFN4O4/c23-15-5-2-7-17(11-15)28-22(31)27(13-14-4-1-6-16(24)10-14)21(30)19(26-28)20(29)25-12-18-8-3-9-32-18/h1-11H,12-13H2,(H,25,29)
InChIKeyLBDJNGUZZVNRIO-UHFFFAOYSA-N
MW454.85 g/mol
LogP2.76
Rot. Bonds6

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

2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005322) has the molecular formula C22H16ClFN4O4 and a molecular weight of 454.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005322
Molecular FormulaC22H16ClFN4O4
Molecular Weight454.85 g/mol
Exact Mass454.08
IUPAC Name2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H16ClFN4O4/c23-15-5-2-7-17(11-15)28-22(31)27(13-14-4-1-6-16(24)10-14)21(30)19(26-28)20(29)25-12-18-8-3-9-32-18/h1-11H,12-13H2,(H,25,29)
InChIKeyLBDJNGUZZVNRIO-UHFFFAOYSA-N
XLogP2.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329
4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005390
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003900
4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835761
2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005862
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
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159536
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005322) is 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is O=C(NCc1ccco1)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is LBDJNGUZZVNRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O4/c23-15-5-2-7-17(11-15)28-22(31)27(13-14-4-1-6-16(24)10-14)21(30)19(26-28)20(29)25-12-18-8-3-9-32-18/h1-11H,12-13H2,(H,25,29).
What are the key properties of 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 454.85 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).