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

C21H27BrN4O3S — CID 135695656

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

propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695656) has the molecular formula C21H27BrN4O3S and a molecular weight of 495.44 g/mol. Its IUPAC name is propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695656
• Molecular Formula: C21H27BrN4O3S
• Molecular Weight: 495.44 g/mol
• Exact Mass: 494.10
• IUPAC Name: propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCCC
• InChI: InChI=1S/C21H27BrN4O3S/c1-5-10-28-16-9-8-14(22)12-15(16)18-17(19(27)29-11-6-2)13(4)23-20-24-21(30-7-3)25-26(18)20/h8-9,12,18H,5-7,10-11H2,1-4H3,(H,23,24,25)
• InChIKey: WWVVVNXAZBYHCA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695656) is propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCCC.

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

The InChIKey is WWVVVNXAZBYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3S/c1-5-10-28-16-9-8-14(22)12-15(16)18-17(19(27)29-11-6-2)13(4)23-20-24-21(30-7-3)25-26(18)20/h8-9,12,18H,5-7,10-11H2,1-4H3,(H,23,24,25).

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

propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 495.44 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).