benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C33H36N4O3S — CID 135793167

About benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793167) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793167
• Molecular Formula: C33H36N4O3S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.25
• IUPAC Name: benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
• InChI: InChI=1S/C33H36N4O3S/c1-3-4-5-12-21-39-28-19-17-27(18-20-28)30-29(31(38)40-22-25-13-8-6-9-14-25)24(2)34-32-35-33(36-37(30)32)41-23-26-15-10-7-11-16-26/h6-11,13-20,30H,3-5,12,21-23H2,1-2H3,(H,34,35,36)
• InChIKey: SMMMOYFHQNGUFP-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793167) is benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.

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

The InChIKey is SMMMOYFHQNGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S/c1-3-4-5-12-21-39-28-19-17-27(18-20-28)30-29(31(38)40-22-25-13-8-6-9-14-25)24(2)34-32-35-33(36-37(30)32)41-23-26-15-10-7-11-16-26/h6-11,13-20,30H,3-5,12,21-23H2,1-2H3,(H,34,35,36).

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

benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 568.74 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).