ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H30N4O4S — CID 135695285

About ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695285) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695285
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C26H30N4O4S/c1-5-32-21-15-19(13-14-20(21)34-16-18-11-9-8-10-12-18)23-22(24(31)33-6-2)17(4)27-25-28-26(35-7-3)29-30(23)25/h8-15,23H,5-7,16H2,1-4H3,(H,27,28,29)
• InChIKey: YBRGLLPDNMEORL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695285) is ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccccc2)c(OCC)c1.

What is the InChIKey of ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YBRGLLPDNMEORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-32-21-15-19(13-14-20(21)34-16-18-11-9-8-10-12-18)23-22(24(31)33-6-2)17(4)27-25-28-26(35-7-3)29-30(23)25/h8-15,23H,5-7,16H2,1-4H3,(H,27,28,29).

What are the key properties of ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).