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

C22H17FN4O4 — CID 46149671

IUPAC4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C22H17FN4O4/c23-18-11-5-4-7-15(18)14-26-21(29)19(20(28)24-13-17-10-6-12-31-17)25-27(22(26)30)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,24,28)
InChIKeyYBWYAKPBBWYGEI-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.10
Rot. Bonds6

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

4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 46149671) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID46149671
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C22H17FN4O4/c23-18-11-5-4-7-15(18)14-26-21(29)19(20(28)24-13-17-10-6-12-31-17)25-27(22(26)30)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,24,28)
InChIKeyYBWYAKPBBWYGEI-UHFFFAOYSA-N
XLogP2.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835761
4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835818
N-benzyl-4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761
N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835825
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005322
2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836118
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003900
4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364
4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005390
2-(3-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005862
4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 22429669
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide (CID 46149671) is 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is YBWYAKPBBWYGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c23-18-11-5-4-7-15(18)14-26-21(29)19(20(28)24-13-17-10-6-12-31-17)25-27(22(26)30)16-8-2-1-3-9-16/h1-12H,13-14H2,(H,24,28).
What are the key properties of 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide?
4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46149671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).