6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione

C22H22ClN5O3 — CID 53088627

IUPAC6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H22ClN5O3/c1-25-20(29)19(24-28(22(25)31)18-9-7-17(23)8-10-18)21(30)27-13-11-26(12-14-27)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyXAQZBJABLGPFCF-UHFFFAOYSA-N
MW439.90 g/mol
LogP1.54
Rot. Bonds4

About 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione

6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 53088627) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID53088627
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H22ClN5O3/c1-25-20(29)19(24-28(22(25)31)18-9-7-17(23)8-10-18)21(30)27-13-11-26(12-14-27)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
InChIKeyXAQZBJABLGPFCF-UHFFFAOYSA-N
XLogP1.54
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088631
N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008425
2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088661
6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 53088770
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 42835923
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004511
2-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 53008450
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 53088627) is 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is XAQZBJABLGPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-25-20(29)19(24-28(22(25)31)18-9-7-17(23)8-10-18)21(30)27-13-11-26(12-14-27)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3.
What are the key properties of 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione?
6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 439.90 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 53088627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).