4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

C26H24N4O4 — CID 46004459

IUPAC4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NC(C)c3ccccc3)nn(-c3ccccc3)c2=O)c1
InChIInChI=1S/C26H24N4O4/c1-18(20-11-5-3-6-12-20)27-24(31)23-25(32)29(17-19-10-9-15-22(16-19)34-2)26(33)30(28-23)21-13-7-4-8-14-21/h3-16,18H,17H2,1-2H3,(H,27,31)
InChIKeyGIKIWZPDIWBVPI-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.94
Rot. Bonds7

About 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46004459) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46004459
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NC(C)c3ccccc3)nn(-c3ccccc3)c2=O)c1
InChIInChI=1S/C26H24N4O4/c1-18(20-11-5-3-6-12-20)27-24(31)23-25(32)29(17-19-10-9-15-22(16-19)34-2)26(33)30(28-23)21-13-7-4-8-14-21/h3-16,18H,17H2,1-2H3,(H,27,31)
InChIKeyGIKIWZPDIWBVPI-UHFFFAOYSA-N
XLogP2.94
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159415
2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46003948
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 42836536
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159536

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (CID 46004459) is 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is COc1cccc(Cn2c(=O)c(C(=O)NC(C)c3ccccc3)nn(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is GIKIWZPDIWBVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-18(20-11-5-3-6-12-20)27-24(31)23-25(32)29(17-19-10-9-15-22(16-19)34-2)26(33)30(28-23)21-13-7-4-8-14-21/h3-16,18H,17H2,1-2H3,(H,27,31).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide?
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).