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

C22H22FN5O3 — CID 42835826

IUPAC4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
SMILESCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3ccccc3F)c2=O)CC1
InChIInChI=1S/C22H22FN5O3/c1-25-11-13-26(14-12-25)20(29)19-21(30)27(15-16-7-5-6-10-18(16)23)22(31)28(24-19)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyWIKUYVRAUYWZGU-UHFFFAOYSA-N
MW423.45 g/mol
LogP0.97
Rot. Bonds4

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

4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 42835826) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
PubChem CID42835826
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
SMILESCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3ccccc3F)c2=O)CC1
InChIInChI=1S/C22H22FN5O3/c1-25-11-13-26(14-12-25)20(29)19-21(30)27(15-16-7-5-6-10-18(16)23)22(31)28(24-19)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyWIKUYVRAUYWZGU-UHFFFAOYSA-N
XLogP0.97
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004776
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004511
4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004928
N,N-diethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835825
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835818
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46003919
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003740
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione (CID 42835826) is 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione is CN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3ccccc3F)c2=O)CC1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is WIKUYVRAUYWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-25-11-13-26(14-12-25)20(29)19-21(30)27(15-16-7-5-6-10-18(16)23)22(31)28(24-19)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 423.45 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 42835826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).