2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide

C22H22N6OS — CID 55334686

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide (PubChem CID 55334686) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide
• PubChem CID: 55334686
• Molecular Formula: C22H22N6OS
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.16
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)NC(C)c3ccccn3)nc2n1
• InChI: InChI=1S/C22H22N6OS/c1-14-12-15(2)28-21(24-14)26-22(27-28)30-13-17-8-4-5-9-18(17)20(29)25-16(3)19-10-6-7-11-23-19/h4-12,16H,13H2,1-3H3,(H,25,29)
• InChIKey: ZYLXLXCSNCNLDJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide (CID 55334686) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)NC(C)c3ccccn3)nc2n1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide?

The InChIKey is ZYLXLXCSNCNLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-12-15(2)28-21(24-14)26-22(27-28)30-13-17-8-4-5-9-18(17)20(29)25-16(3)19-10-6-7-11-23-19/h4-12,16H,13H2,1-3H3,(H,25,29).

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide has a molecular weight of 418.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 55334686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).