cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C34H36N4O4S — CID 135791456

About cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791456) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791456
• Molecular Formula: C34H36N4O4S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.25
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H36N4O4S/c1-23-30(32(39)42-27-16-10-5-11-17-27)31(38-33(35-23)36-34(37-38)43-22-25-14-8-4-9-15-25)26-18-19-28(29(20-26)40-2)41-21-24-12-6-3-7-13-24/h3-4,6-9,12-15,18-20,27,31H,5,10-11,16-17,21-22H2,1-2H3,(H,35,36,37)
• InChIKey: WLIYUGXGYIFNEA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791456) is cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1OCc1ccccc1.

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

The InChIKey is WLIYUGXGYIFNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-23-30(32(39)42-27-16-10-5-11-17-27)31(38-33(35-23)36-34(37-38)43-22-25-14-8-4-9-15-25)26-18-19-28(29(20-26)40-2)41-21-24-12-6-3-7-13-24/h3-4,6-9,12-15,18-20,27,31H,5,10-11,16-17,21-22H2,1-2H3,(H,35,36,37).

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

cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 596.75 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).