4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C23H26N4O5S — CID 42836332

IUPAC4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NCC(C)C)nn(-c3ccc(S(C)(=O)=O)cc3)c2=O)c1
InChIInChI=1S/C23H26N4O5S/c1-15(2)13-24-21(28)20-22(29)26(14-17-7-5-6-16(3)12-17)23(30)27(25-20)18-8-10-19(11-9-18)33(4,31)32/h5-12,15H,13-14H2,1-4H3,(H,24,28)
InChIKeyWCMDNLAHTPJJCX-UHFFFAOYSA-N
MW470.55 g/mol
LogP1.54
Rot. Bonds7

About 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836332) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836332
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NCC(C)C)nn(-c3ccc(S(C)(=O)=O)cc3)c2=O)c1
InChIInChI=1S/C23H26N4O5S/c1-15(2)13-24-21(28)20-22(29)26(14-17-7-5-6-16(3)12-17)23(30)27(25-20)18-8-10-19(11-9-18)33(4,31)32/h5-12,15H,13-14H2,1-4H3,(H,24,28)
InChIKeyWCMDNLAHTPJJCX-UHFFFAOYSA-N
XLogP1.54
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
CID 46004382
2-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835780
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005276
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006094
N-cyclopropyl-2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004073
2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836332) is 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)NCC(C)C)nn(-c3ccc(S(C)(=O)=O)cc3)c2=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is WCMDNLAHTPJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-15(2)13-24-21(28)20-22(29)26(14-17-7-5-6-16(3)12-17)23(30)27(25-20)18-8-10-19(11-9-18)33(4,31)32/h5-12,15H,13-14H2,1-4H3,(H,24,28).
What are the key properties of 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).