2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide

C20H20N8OS — CID 44546083

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide (PubChem CID 44546083) has the molecular formula C20H20N8OS and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide
• PubChem CID: 44546083
• Molecular Formula: C20H20N8OS
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.15
• IUPAC Name: 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide
• SMILES: Cc1cccc(-n2nnnc2SCC(=O)Nc2ccnn2Cc2ccncc2)c1C
• InChI: InChI=1S/C20H20N8OS/c1-14-4-3-5-17(15(14)2)28-20(24-25-26-28)30-13-19(29)23-18-8-11-22-27(18)12-16-6-9-21-10-7-16/h3-11H,12-13H2,1-2H3,(H,23,29)
• InChIKey: YZJXLHSTQRUBHJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide?

The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide (CID 44546083) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide.

What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide?

The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)Nc2ccnn2Cc2ccncc2)c1C.

What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide?

The InChIKey is YZJXLHSTQRUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8OS/c1-14-4-3-5-17(15(14)2)28-20(24-25-26-28)30-13-19(29)23-18-8-11-22-27(18)12-16-6-9-21-10-7-16/h3-11H,12-13H2,1-2H3,(H,23,29).

What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide?

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 44546083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).