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

C13H13ClN4O2S — CID 135415396

IUPACN-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H13ClN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20)
InChIKeyDKAMYPNBJMOOQM-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.54
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135415396) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135415396
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H13ClN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20)
InChIKeyDKAMYPNBJMOOQM-UHFFFAOYSA-N
XLogP1.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135415396) is N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is DKAMYPNBJMOOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 324.79 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135415396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).