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

C27H31ClN4O3S — CID 135664959

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664959) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664959
• Molecular Formula: C27H31ClN4O3S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.18
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
• InChI: InChI=1S/C27H31ClN4O3S/c1-4-6-9-16-35-21-14-12-19(13-15-21)24-23(25(33)34-5-2)18(3)29-26-30-27(31-32(24)26)36-17-20-10-7-8-11-22(20)28/h7-8,10-15,24H,4-6,9,16-17H2,1-3H3,(H,29,30,31)
• InChIKey: SKNBIDGTLWDVNL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	6.64
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 ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664959) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1.

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

The InChIKey is SKNBIDGTLWDVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-4-6-9-16-35-21-14-12-19(13-15-21)24-23(25(33)34-5-2)18(3)29-26-30-27(31-32(24)26)36-17-20-10-7-8-11-22(20)28/h7-8,10-15,24H,4-6,9,16-17H2,1-3H3,(H,29,30,31).

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 527.09 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).