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

C25H22N4O3 — CID 93159027

IUPAC4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C25H22N4O3/c1-18(20-13-7-3-8-14-20)26-23(30)22-24(31)28(17-19-11-5-2-6-12-19)25(32)29(27-22)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,26,30)/t18-/m1/s1
InChIKeyLXPOBAMXGAJEMO-GOSISDBHSA-N
MW426.48 g/mol
LogP2.93
Rot. Bonds6

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

4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159027) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159027
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C25H22N4O3/c1-18(20-13-7-3-8-14-20)26-23(30)22-24(31)28(17-19-11-5-2-6-12-19)25(32)29(27-22)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,26,30)/t18-/m1/s1
InChIKeyLXPOBAMXGAJEMO-GOSISDBHSA-N
XLogP2.93
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
4-[(2-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159114
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159680
4-[(2-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159072
3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-4-propyl-1,2,4-triazine-6-carboxamide
CID 93159123

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93159027) is 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2)c1=O)c1ccccc1.
What is the InChIKey of 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is LXPOBAMXGAJEMO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-18(20-13-7-3-8-14-20)26-23(30)22-24(31)28(17-19-11-5-2-6-12-19)25(32)29(27-22)21-15-9-4-10-16-21/h2-16,18H,17H2,1H3,(H,26,30)/t18-/m1/s1.
What are the key properties of 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).