methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C24H18N4O2S — CID 17198435

About methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 17198435) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
• PubChem CID: 17198435
• Molecular Formula: C24H18N4O2S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.12
• IUPAC Name: methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
• SMILES: COC(=O)CSc1nc2nc(-c3ccc4ccccc4c3)cc(-c3ccccc3)n2n1
• InChI: InChI=1S/C24H18N4O2S/c1-30-22(29)15-31-24-26-23-25-20(19-12-11-16-7-5-6-10-18(16)13-19)14-21(28(23)27-24)17-8-3-2-4-9-17/h2-14H,15H2,1H3
• InChIKey: JUUBHQPLXRNMKQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 69.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

The IUPAC name of methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 17198435) is methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

What is the SMILES notation for methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

The canonical SMILES for methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2nc(-c3ccc4ccccc4c3)cc(-c3ccccc3)n2n1.

What is the InChIKey of methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

The InChIKey is JUUBHQPLXRNMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-30-22(29)15-31-24-26-23-25-20(19-12-11-16-7-5-6-10-18(16)13-19)14-21(28(23)27-24)17-8-3-2-4-9-17/h2-14H,15H2,1H3.

What are the key properties of methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?

methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 426.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 17198435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).