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

C13H11N5O2S2 — CID 50744706

IUPAC2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C13H11N5O2S2/c14-10(19)7-21-13-17-18-11(20)9(15-16-12(18)22-13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,19)
InChIKeyRXMJVMIFXBODLK-UHFFFAOYSA-N
MW333.40 g/mol
LogP0.71
Rot. Bonds5

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

2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (PubChem CID 50744706) has the molecular formula C13H11N5O2S2 and a molecular weight of 333.40 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]acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
PubChem CID50744706
Molecular FormulaC13H11N5O2S2
Molecular Weight333.40 g/mol
Exact Mass333.04
IUPAC Name2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C13H11N5O2S2/c14-10(19)7-21-13-17-18-11(20)9(15-16-12(18)22-13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,19)
InChIKeyRXMJVMIFXBODLK-UHFFFAOYSA-N
XLogP0.71
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.71
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]acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (CID 50744706) is 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.
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]acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is NC(=O)CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The InChIKey is RXMJVMIFXBODLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S2/c14-10(19)7-21-13-17-18-11(20)9(15-16-12(18)22-13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,19).
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]acetamide?
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide has a molecular weight of 333.40 g/mol, XLogP of 0.71, 5 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]acetamide is sourced from PubChem (CID 50744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).