methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H23BrN4O3S — CID 135694466

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

methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694466) has the molecular formula C19H23BrN4O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694466
• Molecular Formula: C19H23BrN4O3S
• Molecular Weight: 467.39 g/mol
• Exact Mass: 466.07
• IUPAC Name: methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OC)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C19H23BrN4O3S/c1-5-6-9-28-19-22-18-21-11(2)15(17(25)27-4)16(24(18)23-19)13-10-12(20)7-8-14(13)26-3/h7-8,10,16H,5-6,9H2,1-4H3,(H,21,22,23)
• InChIKey: FTQOKXQYBZRSGR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	4.40
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-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694466) is methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-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-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OC)C(C(=O)OC)=C(C)N2.

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

The InChIKey is FTQOKXQYBZRSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3S/c1-5-6-9-28-19-22-18-21-11(2)15(17(25)27-4)16(24(18)23-19)13-10-12(20)7-8-14(13)26-3/h7-8,10,16H,5-6,9H2,1-4H3,(H,21,22,23).

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

methyl 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 467.39 g/mol, XLogP of 4.40, 7 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-methoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).