cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C34H43ClN4O4S — CID 135791335

About cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791335) has the molecular formula C34H43ClN4O4S and a molecular weight of 639.26 g/mol. Its IUPAC name is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791335
• Molecular Formula: C34H43ClN4O4S
• Molecular Weight: 639.26 g/mol
• Exact Mass: 638.27
• IUPAC Name: cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C34H43ClN4O4S/c1-4-6-7-13-20-42-28-19-18-24(21-29(28)41-5-2)31-30(32(40)43-26-15-9-8-10-16-26)23(3)36-33-37-34(38-39(31)33)44-22-25-14-11-12-17-27(25)35/h11-12,14,17-19,21,26,31H,4-10,13,15-16,20,22H2,1-3H3,(H,36,37,38)
• InChIKey: ZRDTYBFGKRQDDN-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.26
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791335) is cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

What is the InChIKey of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZRDTYBFGKRQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN4O4S/c1-4-6-7-13-20-42-28-19-18-24(21-29(28)41-5-2)31-30(32(40)43-26-15-9-8-10-16-26)23(3)36-33-37-34(38-39(31)33)44-22-25-14-11-12-17-27(25)35/h11-12,14,17-19,21,26,31H,4-10,13,15-16,20,22H2,1-3H3,(H,36,37,38).

What are the key properties of cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 639.26 g/mol, XLogP of 8.75, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).