4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C22H24ClN5O3 — CID 46005915

IUPAC4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C22H24ClN5O3/c1-15-9-10-17(13-18(15)23)28-22(31)27(14-16-7-5-4-6-8-16)21(30)19(25-28)20(29)24-11-12-26(2)3/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)
InChIKeyUQKGGGOPPMKVGP-UHFFFAOYSA-N
MW441.92 g/mol
LogP1.70
Rot. Bonds7

About 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005915) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005915
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C22H24ClN5O3/c1-15-9-10-17(13-18(15)23)28-22(31)27(14-16-7-5-4-6-8-16)21(30)19(25-28)20(29)24-11-12-26(2)3/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)
InChIKeyUQKGGGOPPMKVGP-UHFFFAOYSA-N
XLogP1.70
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005915) is 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3ccccc3)c2=O)cc1Cl.
What is the InChIKey of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is UQKGGGOPPMKVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-15-9-10-17(13-18(15)23)28-22(31)27(14-16-7-5-4-6-8-16)21(30)19(25-28)20(29)24-11-12-26(2)3/h4-10,13H,11-12,14H2,1-3H3,(H,24,29).
What are the key properties of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).