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

C22H23ClN4O3 — CID 93159346

IUPACN-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C22H23ClN4O3/c1-4-15(3)24-20(28)19-21(29)26(13-16-9-5-6-11-18(16)23)22(30)27(25-19)17-10-7-8-14(2)12-17/h5-12,15H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyQKPIPUWXIAJPOX-HNNXBMFYSA-N
MW426.90 g/mol
LogP2.93
Rot. Bonds6

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

N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 93159346) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID93159346
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C22H23ClN4O3/c1-4-15(3)24-20(28)19-21(29)26(13-16-9-5-6-11-18(16)23)22(30)27(25-19)17-10-7-8-14(2)12-17/h5-12,15H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyQKPIPUWXIAJPOX-HNNXBMFYSA-N
XLogP2.93
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46005169
N-[(2S)-butan-2-yl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159051
4-[(2-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159114
N-ethyl-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005082
N-butan-2-yl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005651
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004691
N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159077
N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004205
2-(3-chloro-4-methylphenyl)-4-[(2-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003745
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170
4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004010
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004913

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 93159346) is N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is CC[C@H](C)NC(=O)c1nn(-c2cccc(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is QKPIPUWXIAJPOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-4-15(3)24-20(28)19-21(29)26(13-16-9-5-6-11-18(16)23)22(30)27(25-19)17-10-7-8-14(2)12-17/h5-12,15H,4,13H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 426.90 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 N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).