2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C13H14ClN5O2S — CID 4589322

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl
InChIInChI=1S/C13H14ClN5O2S/c1-7-3-4-9(5-10(7)14)16-11(20)6-22-13-18-17-8(2)12(21)19(13)15/h3-5H,6,15H2,1-2H3,(H,16,20)
InChIKeySAYIADWJEXAUGK-UHFFFAOYSA-N
MW339.81 g/mol
LogP1.35
Rot. Bonds4

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 4589322) has the molecular formula C13H14ClN5O2S and a molecular weight of 339.81 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID4589322
Molecular FormulaC13H14ClN5O2S
Molecular Weight339.81 g/mol
Exact Mass339.06
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl
InChIInChI=1S/C13H14ClN5O2S/c1-7-3-4-9(5-10(7)14)16-11(20)6-22-13-18-17-8(2)12(21)19(13)15/h3-5H,6,15H2,1-2H3,(H,16,20)
InChIKeySAYIADWJEXAUGK-UHFFFAOYSA-N
XLogP1.35
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 4589322) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is SAYIADWJEXAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2S/c1-7-3-4-9(5-10(7)14)16-11(20)6-22-13-18-17-8(2)12(21)19(13)15/h3-5H,6,15H2,1-2H3,(H,16,20).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 339.81 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 4589322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).