2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C18H17ClN4O4 — CID 42836417

IUPAC2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCn1c(=O)c(C(=O)NCc2ccco2)nn(-c2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C18H17ClN4O4/c1-3-22-17(25)15(16(24)20-10-13-5-4-8-27-13)21-23(18(22)26)12-7-6-11(2)14(19)9-12/h4-9H,3,10H2,1-2H3,(H,20,24)
InChIKeyODEITNZGWIAOQC-UHFFFAOYSA-N
MW388.81 g/mol
LogP1.90
Rot. Bonds5

About 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836417) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836417
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Name2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCn1c(=O)c(C(=O)NCc2ccco2)nn(-c2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C18H17ClN4O4/c1-3-22-17(25)15(16(24)20-10-13-5-4-8-27-13)21-23(18(22)26)12-7-6-11(2)14(19)9-12/h4-9H,3,10H2,1-2H3,(H,20,24)
InChIKeyODEITNZGWIAOQC-UHFFFAOYSA-N
XLogP1.90
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

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-fluoro-4-methylphenyl)-N-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005862
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835761
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-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46149671
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836377
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004184
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004691

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836417) is 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCn1c(=O)c(C(=O)NCc2ccco2)nn(-c2ccc(C)c(Cl)c2)c1=O.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is ODEITNZGWIAOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-3-22-17(25)15(16(24)20-10-13-5-4-8-27-13)21-23(18(22)26)12-7-6-11(2)14(19)9-12/h4-9H,3,10H2,1-2H3,(H,20,24).
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 388.81 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-4-ethyl-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).