propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H29BrN4O4S — CID 135694238

About propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694238) has the molecular formula C22H29BrN4O4S and a molecular weight of 525.47 g/mol. Its IUPAC name is propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-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-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694238
• Molecular Formula: C22H29BrN4O4S
• Molecular Weight: 525.47 g/mol
• Exact Mass: 524.11
• IUPAC Name: propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)c(OC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C22H29BrN4O4S/c1-7-8-9-32-22-25-21-24-13(4)17(20(28)31-12(2)3)18(27(21)26-22)14-10-15(23)19(30-6)16(11-14)29-5/h10-12,18H,7-9H2,1-6H3,(H,24,25,26)
• InChIKey: JWZVQGQLWNWUQZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-bromo-4,5-dimethoxyphenyl)-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-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694238) is propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-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-(3-bromo-4,5-dimethoxyphenyl)-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-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1cc(Br)c(OC)c(OC)c1)C(C(=O)OC(C)C)=C(C)N2.

What is the InChIKey of propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JWZVQGQLWNWUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O4S/c1-7-8-9-32-22-25-21-24-13(4)17(20(28)31-12(2)3)18(27(21)26-22)14-10-15(23)19(30-6)16(11-14)29-5/h10-12,18H,7-9H2,1-6H3,(H,24,25,26).

What are the key properties of propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 525.47 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(3-bromo-4,5-dimethoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).