4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione

C22H21FN4O3 — CID 46004776

IUPAC4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C22H21FN4O3/c1-15-8-10-17(11-9-15)27-22(30)26(14-16-6-2-3-7-18(16)23)21(29)19(24-27)20(28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyNZAAJMJSYVNLKP-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.13
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione

4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 46004776) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID46004776
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C22H21FN4O3/c1-15-8-10-17(11-9-15)27-22(30)26(14-16-6-2-3-7-18(16)23)21(29)19(24-27)20(28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyNZAAJMJSYVNLKP-UHFFFAOYSA-N
XLogP2.13
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990
4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004928
ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
ethyl (3S)-1-[4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159677
N-benzyl-4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
ethyl (3R)-1-[2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158786
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004511
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003740
N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835825

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione (CID 46004776) is 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione is Cc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccccc3F)c2=O)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is NZAAJMJSYVNLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-15-8-10-17(11-9-15)27-22(30)26(14-16-6-2-3-7-18(16)23)21(29)19(24-27)20(28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 408.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46004776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).