2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C21H21ClFN5O3 — CID 42835803

IUPAC2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCN(C)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H21ClFN5O3/c1-26(2)11-10-24-19(29)18-20(30)27(13-14-4-3-5-16(23)12-14)21(31)28(25-18)17-8-6-15(22)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,24,29)
InChIKeyICFHTZUEDCZTFN-UHFFFAOYSA-N
MW445.88 g/mol
LogP1.53
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42835803) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42835803
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCN(C)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H21ClFN5O3/c1-26(2)11-10-24-19(29)18-20(30)27(13-14-4-3-5-16(23)12-14)21(31)28(25-18)17-8-6-15(22)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,24,29)
InChIKeyICFHTZUEDCZTFN-UHFFFAOYSA-N
XLogP1.53
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836108
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004184
4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004134
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005132
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835939
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 46149606
N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004863

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42835803) is 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is CN(C)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is ICFHTZUEDCZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-26(2)11-10-24-19(29)18-20(30)27(13-14-4-3-5-16(23)12-14)21(31)28(25-18)17-8-6-15(22)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,24,29).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).