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

C23H22ClN5O4 — CID 46004511

IUPAC6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
SMILESCC(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3ccccc3Cl)c2=O)CC1
InChIInChI=1S/C23H22ClN5O4/c1-16(30)26-11-13-27(14-12-26)21(31)20-22(32)28(15-17-7-5-6-10-19(17)24)23(33)29(25-20)18-8-3-2-4-9-18/h2-10H,11-15H2,1H3
InChIKeyPQAPWBPHKZIPQN-UHFFFAOYSA-N
MW467.91 g/mol
LogP1.40
Rot. Bonds4

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

6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 46004511) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
PubChem CID46004511
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
SMILESCC(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3ccccc3Cl)c2=O)CC1
InChIInChI=1S/C23H22ClN5O4/c1-16(30)26-11-13-27(14-12-26)21(31)20-22(32)28(15-17-7-5-6-10-19(17)24)23(33)29(25-20)18-8-3-2-4-9-18/h2-10H,11-15H2,1H3
InChIKeyPQAPWBPHKZIPQN-UHFFFAOYSA-N
XLogP1.40
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione (CID 46004511) is 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione is CC(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)n(Cc3ccccc3Cl)c2=O)CC1.
What is the InChIKey of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is PQAPWBPHKZIPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-16(30)26-11-13-27(14-12-26)21(31)20-22(32)28(15-17-7-5-6-10-19(17)24)23(33)29(25-20)18-8-3-2-4-9-18/h2-10H,11-15H2,1H3.
What are the key properties of 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione?
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 467.91 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46004511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).