N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

C13H12Cl2N4O2S — CID 135416554

IUPACN-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C13H12Cl2N4O2S/c1-6-11(20)17-13(19-18-6)22-7(2)12(21)16-10-4-3-8(14)5-9(10)15/h3-5,7H,1-2H3,(H,16,21)(H,17,19,20)
InChIKeyRYEPEEXTKCBTHY-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.90
Rot. Bonds4

About N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 135416554) has the molecular formula C13H12Cl2N4O2S and a molecular weight of 359.24 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID135416554
Molecular FormulaC13H12Cl2N4O2S
Molecular Weight359.24 g/mol
Exact Mass358.01
IUPAC NameN-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C13H12Cl2N4O2S/c1-6-11(20)17-13(19-18-6)22-7(2)12(21)16-10-4-3-8(14)5-9(10)15/h3-5,7H,1-2H3,(H,16,21)(H,17,19,20)
InChIKeyRYEPEEXTKCBTHY-UHFFFAOYSA-N
XLogP2.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7197229
2-(5-Hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-N-phenyl-acetamide
CID 135441944
N-(4-chlorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135442547
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 135401487
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 135401621
2-[(4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7387896
[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 2567972
N-(4-chlorophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7197230
N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135479114
2-[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(2,5-dichlorophenyl)acetamide
CID 135468905
S-{2-[(2-chlorophenyl)amino]-2-oxoethyl} thiocarbamate
CID 5345346
2-[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 4395418

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 135416554) is N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is Cc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2Cl)[nH]c1=O.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is RYEPEEXTKCBTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2S/c1-6-11(20)17-13(19-18-6)22-7(2)12(21)16-10-4-3-8(14)5-9(10)15/h3-5,7H,1-2H3,(H,16,21)(H,17,19,20).
What are the key properties of N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 359.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 135416554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).