3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide

C21H21ClN4O2 — CID 135872250

IUPAC3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(-c2nnc(CCC(=O)NC(C)c3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-13-8-9-16(12-17(13)22)20-24-21(28)18(25-26-20)10-11-19(27)23-14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyVOMWTQRWEYGSLK-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.60
Rot. Bonds6

About 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide

3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide (PubChem CID 135872250) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide
PubChem CID135872250
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(-c2nnc(CCC(=O)NC(C)c3ccccc3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-13-8-9-16(12-17(13)22)20-24-21(28)18(25-26-20)10-11-19(27)23-14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,23,27)(H,24,26,28)
InChIKeyVOMWTQRWEYGSLK-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 136836987
3-(3-chloro-4-methylphenyl)-N-(1-phenylethyl)propanamide
CID 42925205
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
3-[3-[(2-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 136836985
3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868952
3-(2-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 98697568
3-(3-oxo-4H-quinoxalin-2-yl)-N-[1-(4-propan-2-ylphenyl)ethyl]propanamide
CID 19164914
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 135954015
3-(3-chloro-4-methylphenyl)-N-(1-pyridin-3-ylethyl)propanamide
CID 24642247
3-(3-chloro-4-methylphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 30537602
ethyl 1-[3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135868803

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide (CID 135872250) is 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide is Cc1ccc(-c2nnc(CCC(=O)NC(C)c3ccccc3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide?
The InChIKey is VOMWTQRWEYGSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-8-9-16(12-17(13)22)20-24-21(28)18(25-26-20)10-11-19(27)23-14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,23,27)(H,24,26,28).
What are the key properties of 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide?
3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide has a molecular weight of 396.88 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 135872250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).