4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione

C24H26N4O3 — CID 177378270

IUPAC4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
InChIInChI=1S/C24H26N4O3/c1-17-11-12-20(15-18(17)2)28-24(31)27(16-19-9-5-3-6-10-19)23(30)21(25-28)22(29)26-13-7-4-8-14-26/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3
InChIKeyMSIINHRFNXEONI-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.69
Rot. Bonds4

About 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione

4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 177378270) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID177378270
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
InChIInChI=1S/C24H26N4O3/c1-17-11-12-20(15-18(17)2)28-24(31)27(16-19-9-5-3-6-10-19)23(30)21(25-28)22(29)26-13-7-4-8-14-26/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3
InChIKeyMSIINHRFNXEONI-UHFFFAOYSA-N
XLogP2.69
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione (CID 177378270) is 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione is Cc1ccc(-n2nc(C(=O)N3CCCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C.
What is the InChIKey of 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is MSIINHRFNXEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-11-12-20(15-18(17)2)28-24(31)27(16-19-9-5-3-6-10-19)23(30)21(25-28)22(29)26-13-7-4-8-14-26/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3.
What are the key properties of 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione?
4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 418.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3,4-dimethylphenyl)-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 177378270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).