ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

C27H28N8O2S — CID 10369660

About ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 10369660) has the molecular formula C27H28N8O2S and a molecular weight of 528.64 g/mol. Its IUPAC name is ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
• PubChem CID: 10369660
• Molecular Formula: C27H28N8O2S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.21
• IUPAC Name: ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
• SMILES: CCCc1nc(C)n2nc(SCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H28N8O2S/c1-4-8-23-22(26-29-27(32-35(26)17(3)28-23)38-16-24(36)37-5-2)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-30-33-34-31-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,30,31,33,34)
• InChIKey: BEKNQDBPXBGALH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 123.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate (CID 10369660) is ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate is CCCc1nc(C)n2nc(SCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?

The InChIKey is BEKNQDBPXBGALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2S/c1-4-8-23-22(26-29-27(32-35(26)17(3)28-23)38-16-24(36)37-5-2)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-30-33-34-31-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,30,31,33,34).

What are the key properties of ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?

ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 528.64 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 10369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).