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

C23H31BrN4O3S — CID 135694737

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

propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694737) has the molecular formula C23H31BrN4O3S and a molecular weight of 523.50 g/mol. Its IUPAC name is propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694737
• Molecular Formula: C23H31BrN4O3S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 522.13
• IUPAC Name: propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCCC)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C23H31BrN4O3S/c1-6-8-12-32-23-26-22-25-15(5)19(21(29)31-14(3)4)20(28(22)27-23)17-13-16(24)9-10-18(17)30-11-7-2/h9-10,13-14,20H,6-8,11-12H2,1-5H3,(H,25,26,27)
• InChIKey: LVXBRYZFFUFUOD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	5.96
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 propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694737) is propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCCC)C(C(=O)OC(C)C)=C(C)N2.

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

The InChIKey is LVXBRYZFFUFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O3S/c1-6-8-12-32-23-26-22-25-15(5)19(21(29)31-14(3)4)20(28(22)27-23)17-13-16(24)9-10-18(17)30-11-7-2/h9-10,13-14,20H,6-8,11-12H2,1-5H3,(H,25,26,27).

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

propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 523.50 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(5-bromo-2-propoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).