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

C23H23ClN4O4 — CID 93159812

IUPAC4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n(Cc3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-15-9-10-17(12-19(15)24)28-23(31)27(14-16-6-3-2-4-7-16)22(30)20(26-28)21(29)25-13-18-8-5-11-32-18/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyNSJPLXRITJNSQD-SFHVURJKSA-N
MW454.91 g/mol
LogP2.31
Rot. Bonds6

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

4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159812) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159812
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n(Cc3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O4/c1-15-9-10-17(12-19(15)24)28-23(31)27(14-16-6-3-2-4-7-16)22(30)20(26-28)21(29)25-13-18-8-5-11-32-18/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,25,29)/t18-/m0/s1
InChIKeyNSJPLXRITJNSQD-SFHVURJKSA-N
XLogP2.31
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
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
2-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159182
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074
4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46149953
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158812
2-(3-fluoro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159802

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide (CID 93159812) is 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n(Cc3ccccc3)c2=O)cc1Cl.
What is the InChIKey of 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is NSJPLXRITJNSQD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-15-9-10-17(12-19(15)24)28-23(31)27(14-16-6-3-2-4-7-16)22(30)20(26-28)21(29)25-13-18-8-5-11-32-18/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,25,29)/t18-/m0/s1.
What are the key properties of 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).