2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

C25H23N11O2S2 — CID 45145171

About 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (PubChem CID 45145171) has the molecular formula C25H23N11O2S2 and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

Molecular Properties

• Compound Name: 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
• PubChem CID: 45145171
• Molecular Formula: C25H23N11O2S2
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
• SMILES: Cc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1N.O=C1CSc2nnc(-c3ccccn3)n2N1
• InChI: InChI=1S/C16H16N6OS.C9H7N5OS/c1-11-6-2-3-7-12(11)19-14(23)10-24-16-21-20-15(22(16)17)13-8-4-5-9-18-13;15-7-5-16-9-12-11-8(14(9)13-7)6-3-1-2-4-10-6/h2-9H,10,17H2,1H3,(H,19,23);1-4H,5H2,(H,13,15)
• InChIKey: HLAPRVYULLMFPB-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 171.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?

The IUPAC name of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (CID 45145171) is 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

What is the SMILES notation for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?

The canonical SMILES for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is Cc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1N.O=C1CSc2nnc(-c3ccccn3)n2N1.

What is the InChIKey of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?

The InChIKey is HLAPRVYULLMFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS.C9H7N5OS/c1-11-6-2-3-7-12(11)19-14(23)10-24-16-21-20-15(22(16)17)13-8-4-5-9-18-13;15-7-5-16-9-12-11-8(14(9)13-7)6-3-1-2-4-10-6/h2-9H,10,17H2,1H3,(H,19,23);1-4H,5H2,(H,13,15).

What are the key properties of 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one has a molecular weight of 573.67 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide;3-pyridin-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is sourced from PubChem (CID 45145171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).