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

C27H32N4O3S — CID 135792972

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

propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792972) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792972
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C2C(C(=O)OCCC)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
• InChI: InChI=1S/C27H32N4O3S/c1-4-6-17-33-22-14-12-21(13-15-22)24-23(25(32)34-16-5-2)19(3)28-26-29-27(30-31(24)26)35-18-20-10-8-7-9-11-20/h7-15,24H,4-6,16-18H2,1-3H3,(H,28,29,30)
• InChIKey: DEKAIXNXVHHELW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.99
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 propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792972) is propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C2C(C(=O)OCCC)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.

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

The InChIKey is DEKAIXNXVHHELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-4-6-17-33-22-14-12-21(13-15-22)24-23(25(32)34-16-5-2)19(3)28-26-29-27(30-31(24)26)35-18-20-10-8-7-9-11-20/h7-15,24H,4-6,16-18H2,1-3H3,(H,28,29,30).

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

propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).