2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide

C25H27N5O2S — CID 55395842

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide (PubChem CID 55395842) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
• PubChem CID: 55395842
• Molecular Formula: C25H27N5O2S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
• SMILES: COc1ccc(C)cc1CCNC(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1
• InChI: InChI=1S/C25H27N5O2S/c1-16-9-10-22(32-4)19(13-16)11-12-26-23(31)21-8-6-5-7-20(21)15-33-25-28-24-27-17(2)14-18(3)30(24)29-25/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,31)
• InChIKey: KLVIQJYARCTEGF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.32
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-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide (CID 55395842) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide.

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

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide is COc1ccc(C)cc1CCNC(=O)c1ccccc1CSc1nc2nc(C)cc(C)n2n1.

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

The InChIKey is KLVIQJYARCTEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16-9-10-22(32-4)19(13-16)11-12-26-23(31)21-8-6-5-7-20(21)15-33-25-28-24-27-17(2)14-18(3)30(24)29-25/h5-10,13-14H,11-12,15H2,1-4H3,(H,26,31).

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide has a molecular weight of 461.59 g/mol, XLogP of 4.32, 8 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-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 55395842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).