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

C30H37ClN4O4S — CID 135790260

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

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790260) has the molecular formula C30H37ClN4O4S and a molecular weight of 585.17 g/mol. Its IUPAC name is propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790260
• Molecular Formula: C30H37ClN4O4S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.22
• IUPAC Name: propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCCC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C30H37ClN4O4S/c1-5-8-11-17-38-24-15-14-21(18-25(24)37-7-3)27-26(28(36)39-16-6-2)20(4)32-29-33-30(34-35(27)29)40-19-22-12-9-10-13-23(22)31/h9-10,12-15,18,27H,5-8,11,16-17,19H2,1-4H3,(H,32,33,34)
• InChIKey: JZIHZPBZOUTKRY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	7.43
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 propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790260) is propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCCC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

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

The InChIKey is JZIHZPBZOUTKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4S/c1-5-8-11-17-38-24-15-14-21(18-25(24)37-7-3)27-26(28(36)39-16-6-2)20(4)32-29-33-30(34-35(27)29)40-19-22-12-9-10-13-23(22)31/h9-10,12-15,18,27H,5-8,11,16-17,19H2,1-4H3,(H,32,33,34).

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

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 585.17 g/mol, XLogP of 7.43, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).