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

C21H19ClN4O4 — CID 46004409

IUPAC4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
SMILESO=C(c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)N1CCOCC1
InChIInChI=1S/C21H19ClN4O4/c22-16-6-4-5-15(13-16)14-25-20(28)18(19(27)24-9-11-30-12-10-24)23-26(21(25)29)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyCVQCTTGXOXSKML-UHFFFAOYSA-N
MW426.86 g/mol
LogP1.57
Rot. Bonds4

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

4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 46004409) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
PubChem CID46004409
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
SMILESO=C(c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)N1CCOCC1
InChIInChI=1S/C21H19ClN4O4/c22-16-6-4-5-15(13-16)14-25-20(28)18(19(27)24-9-11-30-12-10-24)23-26(21(25)29)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyCVQCTTGXOXSKML-UHFFFAOYSA-N
XLogP1.57
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
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)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 42835923
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835918
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46003919
4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004511
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836241
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione (CID 46004409) is 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione is O=C(c1nn(-c2ccccc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)N1CCOCC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is CVQCTTGXOXSKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-16-6-4-5-15(13-16)14-25-20(28)18(19(27)24-9-11-30-12-10-24)23-26(21(25)29)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2.
What are the key properties of 4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione?
4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 426.86 g/mol, XLogP of 1.57, 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]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46004409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).