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

C23H24ClN5O3 — CID 42835923

IUPAC4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C23H24ClN5O3/c1-16-6-8-19(9-7-16)29-23(32)28(15-17-4-3-5-18(24)14-17)22(31)20(25-29)21(30)27-12-10-26(2)11-13-27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyNVOCEEHPPXSMJO-UHFFFAOYSA-N
MW453.93 g/mol
LogP1.79
Rot. Bonds4

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

4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 42835923) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID42835923
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C23H24ClN5O3/c1-16-6-8-19(9-7-16)29-23(32)28(15-17-4-3-5-18(24)14-17)22(31)20(25-29)21(30)27-12-10-26(2)11-13-27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyNVOCEEHPPXSMJO-UHFFFAOYSA-N
XLogP1.79
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46003919
4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004928
4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004409
4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 46005216
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835918
6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42836060
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004205
2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836464
4-[(2-fluorophenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 42835826
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-6-(pyrrolidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46004776

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione (CID 42835923) is 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione is Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is NVOCEEHPPXSMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-16-6-8-19(9-7-16)29-23(32)28(15-17-4-3-5-18(24)14-17)22(31)20(25-29)21(30)27-12-10-26(2)11-13-27/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione?
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 453.93 g/mol, XLogP of 1.79, 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-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 42835923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).