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

C26H24N4O3 — CID 93159059

IUPAC4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)N[C@H](C)c3ccccc3)nn(-c3ccccc3)c2=O)c1
InChIInChI=1S/C26H24N4O3/c1-18-10-9-11-20(16-18)17-29-25(32)23(24(31)27-19(2)21-12-5-3-6-13-21)28-30(26(29)33)22-14-7-4-8-15-22/h3-16,19H,17H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyDVLWDVBEAWMMFE-LJQANCHMSA-N
MW440.50 g/mol
LogP3.24
Rot. Bonds6

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

4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159059) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159059
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)N[C@H](C)c3ccccc3)nn(-c3ccccc3)c2=O)c1
InChIInChI=1S/C26H24N4O3/c1-18-10-9-11-20(16-18)17-29-25(32)23(24(31)27-19(2)21-12-5-3-6-13-21)28-30(26(29)33)22-14-7-4-8-15-22/h3-16,19H,17H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyDVLWDVBEAWMMFE-LJQANCHMSA-N
XLogP3.24
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159415
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
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159680
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-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93159059) is 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)N[C@H](C)c3ccccc3)nn(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is DVLWDVBEAWMMFE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-18-10-9-11-20(16-18)17-29-25(32)23(24(31)27-19(2)21-12-5-3-6-13-21)28-30(26(29)33)22-14-7-4-8-15-22/h3-16,19H,17H2,1-2H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).