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

C21H20N6OS — CID 36714613

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 36714613) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 36714613
• Molecular Formula: C21H20N6OS
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.14
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCc3ccccn3)nc2n1
• InChI: InChI=1S/C21H20N6OS/c1-14-11-15(2)27-20(24-14)25-21(26-27)29-13-16-7-3-4-9-18(16)19(28)23-12-17-8-5-6-10-22-17/h3-11H,12-13H2,1-2H3,(H,23,28)
• InChIKey: KFQRDKTTXWASAJ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	3.36
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-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (CID 36714613) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCc3ccccn3)nc2n1.

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

The InChIKey is KFQRDKTTXWASAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-14-11-15(2)27-20(24-14)25-21(26-27)29-13-16-7-3-4-9-18(16)19(28)23-12-17-8-5-6-10-22-17/h3-11H,12-13H2,1-2H3,(H,23,28).

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 404.50 g/mol, XLogP of 3.36, 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-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 36714613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).