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

C23H23N5OS — CID 36703450

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide (PubChem CID 36703450) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 36703450
• Molecular Formula: C23H23N5OS
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.16
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCCc3ccccc3)nc2n1
• InChI: InChI=1S/C23H23N5OS/c1-16-14-17(2)28-22(25-16)26-23(27-28)30-15-19-10-6-7-11-20(19)21(29)24-13-12-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,24,29)
• InChIKey: UVWVFSSOVOBJAE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-phenylethyl)benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide (CID 36703450) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCCc3ccccc3)nc2n1.

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

The InChIKey is UVWVFSSOVOBJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-14-17(2)28-22(25-16)26-23(27-28)30-15-19-10-6-7-11-20(19)21(29)24-13-12-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,24,29).

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 417.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenylethyl)benzamide is sourced from PubChem (CID 36703450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).