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

C12H10Cl2N4O2S — CID 135479114

IUPACN-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C12H10Cl2N4O2S/c1-6-11(20)16-12(18-17-6)21-5-9(19)15-10-7(13)3-2-4-8(10)14/h2-4H,5H2,1H3,(H,15,19)(H,16,18,20)
InChIKeyOIQKULDCLJXHOP-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.51
Rot. Bonds4

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

N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135479114) has the molecular formula C12H10Cl2N4O2S and a molecular weight of 345.21 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135479114
Molecular FormulaC12H10Cl2N4O2S
Molecular Weight345.21 g/mol
Exact Mass343.99
IUPAC NameN-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C12H10Cl2N4O2S/c1-6-11(20)16-12(18-17-6)21-5-9(19)15-10-7(13)3-2-4-8(10)14/h2-4H,5H2,1H3,(H,15,19)(H,16,18,20)
InChIKeyOIQKULDCLJXHOP-UHFFFAOYSA-N
XLogP2.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135479114) is N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)[nH]c1=O.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is OIQKULDCLJXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2S/c1-6-11(20)16-12(18-17-6)21-5-9(19)15-10-7(13)3-2-4-8(10)14/h2-4H,5H2,1H3,(H,15,19)(H,16,18,20).
What are the key properties of N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 345.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135479114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).