2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C23H25ClN4O5 — CID 46006003

IUPAC2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C23H25ClN4O5/c1-15-8-9-17(13-19(15)24)28-23(31)27(14-16-6-4-7-18(12-16)33-3)22(30)20(26-28)21(29)25-10-5-11-32-2/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,29)
InChIKeyVBIRMMIKHZVQDF-UHFFFAOYSA-N
MW472.93 g/mol
LogP2.18
Rot. Bonds9

About 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46006003) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46006003
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C23H25ClN4O5/c1-15-8-9-17(13-19(15)24)28-23(31)27(14-16-6-4-7-18(12-16)33-3)22(30)20(26-28)21(29)25-10-5-11-32-2/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,29)
InChIKeyVBIRMMIKHZVQDF-UHFFFAOYSA-N
XLogP2.18
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004938
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
2-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159182
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004712
2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 42836536
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006094
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-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46006003) is 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCCNC(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is VBIRMMIKHZVQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-15-8-9-17(13-19(15)24)28-23(31)27(14-16-6-4-7-18(12-16)33-3)22(30)20(26-28)21(29)25-10-5-11-32-2/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,29).
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46006003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).