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

C25H21FN4O3 — CID 42835888

IUPAC2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccccc3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1C
InChIInChI=1S/C25H21FN4O3/c1-16-11-12-21(13-17(16)2)30-25(33)29(15-18-7-6-8-19(26)14-18)24(32)22(28-30)23(31)27-20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyGKDOSSMTIIJNGO-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.45
Rot. Bonds5

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

2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 42835888) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID42835888
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccccc3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1C
InChIInChI=1S/C25H21FN4O3/c1-16-11-12-21(13-17(16)2)30-25(33)29(15-18-7-6-8-19(26)14-18)24(32)22(28-30)23(31)27-20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyGKDOSSMTIIJNGO-UHFFFAOYSA-N
XLogP3.45
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 46149606
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835939
N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004863
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836281
2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006147
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836077
4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 42836189
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
4-benzyl-3,5-dioxo-N,2-diphenyl-1,2,4-triazine-6-carboxamide
CID 46149662
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide (CID 42835888) is 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccccc3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is GKDOSSMTIIJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-16-11-12-21(13-17(16)2)30-25(33)29(15-18-7-6-8-19(26)14-18)24(32)22(28-30)23(31)27-20-9-4-3-5-10-20/h3-14H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).