4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide

C23H24N4O4 — CID 93159074

IUPAC4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCc1ccccc1Cn1c(=O)c(C(=O)NC[C@@H]2CCCO2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C23H24N4O4/c1-16-8-5-6-9-17(16)15-26-22(29)20(21(28)24-14-19-12-7-13-31-19)25-27(23(26)30)18-10-3-2-4-11-18/h2-6,8-11,19H,7,12-15H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyLHNRDTJFWKSFRI-IBGZPJMESA-N
MW420.47 g/mol
LogP1.66
Rot. Bonds6

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

4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 93159074) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID93159074
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
SMILESCc1ccccc1Cn1c(=O)c(C(=O)NC[C@@H]2CCCO2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C23H24N4O4/c1-16-8-5-6-9-17(16)15-26-22(29)20(21(28)24-14-19-12-7-13-31-19)25-27(23(26)30)18-10-3-2-4-11-18/h2-6,8-11,19H,7,12-15H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyLHNRDTJFWKSFRI-IBGZPJMESA-N
XLogP1.66
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46149953
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
4-benzyl-2-(3-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410
2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
4-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004416
4-[(2-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159072
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
4-ethyl-2-(4-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42836032
2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide (CID 93159074) is 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide is Cc1ccccc1Cn1c(=O)c(C(=O)NC[C@@H]2CCCO2)nn(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is LHNRDTJFWKSFRI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16-8-5-6-9-17(16)15-26-22(29)20(21(28)24-14-19-12-7-13-31-19)25-27(23(26)30)18-10-3-2-4-11-18/h2-6,8-11,19H,7,12-15H2,1H3,(H,24,28)/t19-/m0/s1.
What are the key properties of 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide?
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).