2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide

C16H14N6OS3 — CID 42344567

About 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide

2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 42344567) has the molecular formula C16H14N6OS3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide
• PubChem CID: 42344567
• Molecular Formula: C16H14N6OS3
• Molecular Weight: 402.53 g/mol
• Exact Mass: 402.04
• IUPAC Name: 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide
• SMILES: Cc1nnc2ccc(SCC(=O)NCc3csc(-c4cccs4)n3)nn12
• InChI: InChI=1S/C16H14N6OS3/c1-10-19-20-13-4-5-15(21-22(10)13)25-9-14(23)17-7-11-8-26-16(18-11)12-3-2-6-24-12/h2-6,8H,7,9H2,1H3,(H,17,23)
• InChIKey: KCZYHUSMSBOXJY-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide?

The IUPAC name of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide (CID 42344567) is 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide is Cc1nnc2ccc(SCC(=O)NCc3csc(-c4cccs4)n3)nn12.

What is the InChIKey of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide?

The InChIKey is KCZYHUSMSBOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS3/c1-10-19-20-13-4-5-15(21-22(10)13)25-9-14(23)17-7-11-8-26-16(18-11)12-3-2-6-24-12/h2-6,8H,7,9H2,1H3,(H,17,23).

What are the key properties of 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide?

2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 402.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 42344567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).