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

C19H16ClFN4O3 — CID 46004184

IUPAC2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCn1c(=O)c(C(=O)NCc2cccc(F)c2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H16ClFN4O3/c1-2-24-18(27)16(17(26)22-11-12-4-3-5-14(21)10-12)23-25(19(24)28)15-8-6-13(20)7-9-15/h3-10H,2,11H2,1H3,(H,22,26)
InChIKeyJJQVAPDHZMCWTA-UHFFFAOYSA-N
MW402.81 g/mol
LogP2.14
Rot. Bonds5

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

2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004184) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004184
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCn1c(=O)c(C(=O)NCc2cccc(F)c2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C19H16ClFN4O3/c1-2-24-18(27)16(17(26)22-11-12-4-3-5-14(21)10-12)23-25(19(24)28)15-8-6-13(20)7-9-15/h3-10H,2,11H2,1H3,(H,22,26)
InChIKeyJJQVAPDHZMCWTA-UHFFFAOYSA-N
XLogP2.14
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835803
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
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-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005234
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
N-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158946
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005322
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
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004184) is 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCn1c(=O)c(C(=O)NCc2cccc(F)c2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is JJQVAPDHZMCWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-2-24-18(27)16(17(26)22-11-12-4-3-5-14(21)10-12)23-25(19(24)28)15-8-6-13(20)7-9-15/h3-10H,2,11H2,1H3,(H,22,26).
What are the key properties of 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 402.81 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).