ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H25ClN4O2S — CID 135572539

About ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135572539) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135572539
• Molecular Formula: C20H25ClN4O2S
• Molecular Weight: 420.97 g/mol
• Exact Mass: 420.14
• IUPAC Name: ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCSc1nc2n(n1)C(c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C20H25ClN4O2S/c1-4-6-7-12-28-20-23-19-22-13(3)16(18(26)27-5-2)17(25(19)24-20)14-8-10-15(21)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,22,23,24)
• InChIKey: PPMNANJKFIBTCW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135572539) is ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCSc1nc2n(n1)C(c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is PPMNANJKFIBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-4-6-7-12-28-20-23-19-22-13(3)16(18(26)27-5-2)17(25(19)24-20)14-8-10-15(21)11-9-14/h8-11,17H,4-7,12H2,1-3H3,(H,22,23,24).

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

ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 420.97 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135572539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).