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

C12H8ClN5O2S2 — CID 7520025

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

N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (PubChem CID 7520025) has the molecular formula C12H8ClN5O2S2 and a molecular weight of 353.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
• PubChem CID: 7520025
• Molecular Formula: C12H8ClN5O2S2
• Molecular Weight: 353.82 g/mol
• Exact Mass: 352.98
• IUPAC Name: N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nn2c(=O)cnnc2s1)Nc1cccc(Cl)c1
• InChI: InChI=1S/C12H8ClN5O2S2/c13-7-2-1-3-8(4-7)15-9(19)6-21-12-17-18-10(20)5-14-16-11(18)22-12/h1-5H,6H2,(H,15,19)
• InChIKey: GWJXASQXOYLZMP-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.82
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (CID 7520025) is N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is O=C(CSc1nn2c(=O)cnnc2s1)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?

The InChIKey is GWJXASQXOYLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2S2/c13-7-2-1-3-8(4-7)15-9(19)6-21-12-17-18-10(20)5-14-16-11(18)22-12/h1-5H,6H2,(H,15,19).

What are the key properties of N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?

N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide has a molecular weight of 353.82 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 7520025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).