2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide

C13H11N5O2S2 — CID 7202416

IUPAC2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
SMILESCc1nnc2sc(SCC(=O)Nc3ccccc3)nn2c1=O
InChIInChI=1S/C13H11N5O2S2/c1-8-11(20)18-12(16-15-8)22-13(17-18)21-7-10(19)14-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,19)
InChIKeyLZHHUKSFHUJLKL-UHFFFAOYSA-N
MW333.40 g/mol
LogP1.59
Rot. Bonds4

About 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide

2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide (PubChem CID 7202416) has the molecular formula C13H11N5O2S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
PubChem CID7202416
Molecular FormulaC13H11N5O2S2
Molecular Weight333.40 g/mol
Exact Mass333.04
IUPAC Name2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
SMILESCc1nnc2sc(SCC(=O)Nc3ccccc3)nn2c1=O
InChIInChI=1S/C13H11N5O2S2/c1-8-11(20)18-12(16-15-8)22-13(17-18)21-7-10(19)14-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,19)
InChIKeyLZHHUKSFHUJLKL-UHFFFAOYSA-N
XLogP1.59
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide (CID 7202416) is 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide is Cc1nnc2sc(SCC(=O)Nc3ccccc3)nn2c1=O.
What is the InChIKey of 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is LZHHUKSFHUJLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S2/c1-8-11(20)18-12(16-15-8)22-13(17-18)21-7-10(19)14-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,19).
What are the key properties of 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 333.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 7202416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).