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

C22H16ClFN4O4 — CID 46003900

IUPAC4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H16ClFN4O4/c23-15-6-3-5-14(11-15)13-27-21(30)19(20(29)25-12-16-7-4-10-32-16)26-28(22(27)31)18-9-2-1-8-17(18)24/h1-11H,12-13H2,(H,25,29)
InChIKeyIFIFCMBUUFSODE-UHFFFAOYSA-N
MW454.85 g/mol
LogP2.76
Rot. Bonds6

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

4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46003900) has the molecular formula C22H16ClFN4O4 and a molecular weight of 454.85 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46003900
Molecular FormulaC22H16ClFN4O4
Molecular Weight454.85 g/mol
Exact Mass454.08
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H16ClFN4O4/c23-15-6-3-5-14(11-15)13-27-21(30)19(20(29)25-12-16-7-4-10-32-16)26-28(22(27)31)18-9-2-1-8-17(18)24/h1-11H,12-13H2,(H,25,29)
InChIKeyIFIFCMBUUFSODE-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-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005322
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835761
4-benzyl-2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003772
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-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364
4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46149671
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]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46003919
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003887
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-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46003900) is 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is O=C(NCc1ccco1)c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(Cl)c2)c1=O.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is IFIFCMBUUFSODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O4/c23-15-6-3-5-14(11-15)13-27-21(30)19(20(29)25-12-16-7-4-10-32-16)26-28(22(27)31)18-9-2-1-8-17(18)24/h1-11H,12-13H2,(H,25,29).
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-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 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46003900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).