2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C15H14N10O2S3 — CID 2208698

About 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2208698) has the molecular formula C15H14N10O2S3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 2208698
• Molecular Formula: C15H14N10O2S3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.05
• IUPAC Name: 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nn1cnn2c(SCC(=O)Nc3nnc(SCC(=O)Nc4ccccc4)s3)nnc12
• InChI: InChI=1S/C15H14N10O2S3/c16-24-8-17-25-13(24)21-22-14(25)28-6-11(27)19-12-20-23-15(30-12)29-7-10(26)18-9-4-2-1-3-5-9/h1-5,8H,6-7,16H2,(H,18,26)(H,19,20,27)
• InChIKey: VOZHRIICROSXDH-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 158.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 2208698) is 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is Nn1cnn2c(SCC(=O)Nc3nnc(SCC(=O)Nc4ccccc4)s3)nnc12.

What is the InChIKey of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is VOZHRIICROSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N10O2S3/c16-24-8-17-25-13(24)21-22-14(25)28-6-11(27)19-12-20-23-15(30-12)29-7-10(26)18-9-4-2-1-3-5-9/h1-5,8H,6-7,16H2,(H,18,26)(H,19,20,27).

What are the key properties of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 462.55 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).