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

C22H21ClFN5O3 — CID 46003919

IUPAC4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCN1CCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C22H21ClFN5O3/c1-26-9-11-27(12-10-26)20(30)19-21(31)28(14-15-5-4-6-16(23)13-15)22(32)29(25-19)18-8-3-2-7-17(18)24/h2-8,13H,9-12,14H2,1H3
InChIKeyYTLZLMRGFIFEHA-UHFFFAOYSA-N
MW457.89 g/mol
LogP1.62
Rot. Bonds4

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

4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 46003919) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID46003919
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCN1CCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C22H21ClFN5O3/c1-26-9-11-27(12-10-26)20(30)19-21(31)28(14-15-5-4-6-16(23)13-15)22(32)29(25-19)18-8-3-2-7-17(18)24/h2-8,13H,9-12,14H2,1H3
InChIKeyYTLZLMRGFIFEHA-UHFFFAOYSA-N
XLogP1.62
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione (CID 46003919) is 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione is CN1CCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is YTLZLMRGFIFEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-26-9-11-27(12-10-26)20(30)19-21(31)28(14-15-5-4-6-16(23)13-15)22(32)29(25-19)18-8-3-2-7-17(18)24/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 457.89 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46003919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).