2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide

C23H26N4O4 — CID 42836536

IUPAC2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3cc(C)cc(C)c3)c2=O)c1
InChIInChI=1S/C23H26N4O4/c1-14(2)24-21(28)20-22(29)26(13-17-7-6-8-19(12-17)31-5)23(30)27(25-20)18-10-15(3)9-16(4)11-18/h6-12,14H,13H2,1-5H3,(H,24,28)
InChIKeyREDGPKPIVVXLFS-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.21
Rot. Bonds6

About 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide

2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide (PubChem CID 42836536) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
PubChem CID42836536
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3cc(C)cc(C)c3)c2=O)c1
InChIInChI=1S/C23H26N4O4/c1-14(2)24-21(28)20-22(29)26(13-17-7-6-8-19(12-17)31-5)23(30)27(25-20)18-10-15(3)9-16(4)11-18/h6-12,14H,13H2,1-5H3,(H,24,28)
InChIKeyREDGPKPIVVXLFS-UHFFFAOYSA-N
XLogP2.21
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459
2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159415
2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006094
2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46003948
4-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835945
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006003
2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 46004579
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide (CID 42836536) is 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide is COc1cccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3cc(C)cc(C)c3)c2=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The InChIKey is REDGPKPIVVXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(2)24-21(28)20-22(29)26(13-17-7-6-8-19(12-17)31-5)23(30)27(25-20)18-10-15(3)9-16(4)11-18/h6-12,14H,13H2,1-5H3,(H,24,28).
What are the key properties of 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).