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

C19H15N5O2S2 — CID 7286729

IUPAC2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1ccccc1
InChIInChI=1S/C19H15N5O2S2/c25-16(20-14-9-5-2-6-10-14)12-27-19-23-24-17(26)15(21-22-18(24)28-19)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,25)
InChIKeySFMVLNZUIRBOFM-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.87
Rot. Bonds6

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

2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide (PubChem CID 7286729) has the molecular formula C19H15N5O2S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
PubChem CID7286729
Molecular FormulaC19H15N5O2S2
Molecular Weight409.50 g/mol
Exact Mass409.07
IUPAC Name2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1ccccc1
InChIInChI=1S/C19H15N5O2S2/c25-16(20-14-9-5-2-6-10-14)12-27-19-23-24-17(26)15(21-22-18(24)28-19)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,25)
InChIKeySFMVLNZUIRBOFM-UHFFFAOYSA-N
XLogP2.87
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide (CID 7286729) is 2-[(3-benzyl-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-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide is O=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is SFMVLNZUIRBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S2/c25-16(20-14-9-5-2-6-10-14)12-27-19-23-24-17(26)15(21-22-18(24)28-19)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,25).
What are the key properties of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 409.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 7286729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).