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

C25H26BrClN4O3S — CID 135664903

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

methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664903) has the molecular formula C25H26BrClN4O3S and a molecular weight of 577.93 g/mol. Its IUPAC name is methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664903
• Molecular Formula: C25H26BrClN4O3S
• Molecular Weight: 577.93 g/mol
• Exact Mass: 576.06
• IUPAC Name: methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(Br)cc1C1C(C(=O)OC)=C(C)Nc2nc(SCc3ccccc3Cl)nn21
• InChI: InChI=1S/C25H26BrClN4O3S/c1-4-5-12-34-20-11-10-17(26)13-18(20)22-21(23(32)33-3)15(2)28-24-29-25(30-31(22)24)35-14-16-8-6-7-9-19(16)27/h6-11,13,22H,4-5,12,14H2,1-3H3,(H,28,29,30)
• InChIKey: RHSPSESJMZRCKY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	6.63
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 methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664903) is methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1ccc(Br)cc1C1C(C(=O)OC)=C(C)Nc2nc(SCc3ccccc3Cl)nn21.

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

The InChIKey is RHSPSESJMZRCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O3S/c1-4-5-12-34-20-11-10-17(26)13-18(20)22-21(23(32)33-3)15(2)28-24-29-25(30-31(22)24)35-14-16-8-6-7-9-19(16)27/h6-11,13,22H,4-5,12,14H2,1-3H3,(H,28,29,30).

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

methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 577.93 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).