N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C22H20ClN5O3S — CID 18554198

About N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 18554198) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• PubChem CID: 18554198
• Molecular Formula: C22H20ClN5O3S
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.10
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(C)c(Cl)c4)nn23)cc1OC
• InChI: InChI=1S/C22H20ClN5O3S/c1-13-4-6-15(11-16(13)23)24-20(29)12-32-21-9-8-19-25-26-22(28(19)27-21)14-5-7-17(30-2)18(10-14)31-3/h4-11H,12H2,1-3H3,(H,24,29)
• InChIKey: IEFGZBHQZPNTMS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 18554198) is N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(C)c(Cl)c4)nn23)cc1OC.

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

The InChIKey is IEFGZBHQZPNTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-13-4-6-15(11-16(13)23)24-20(29)12-32-21-9-8-19-25-26-22(28(19)27-21)14-5-7-17(30-2)18(10-14)31-3/h4-11H,12H2,1-3H3,(H,24,29).

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

N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 469.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 18554198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).