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

C21H28N4O3S — CID 135695496

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

propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695496) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695496
• Molecular Formula: C21H28N4O3S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.19
• IUPAC Name: propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCCC)cc1
• InChI: InChI=1S/C21H28N4O3S/c1-5-12-27-16-10-8-15(9-11-16)18-17(19(26)28-13-6-2)14(4)22-20-23-21(29-7-3)24-25(18)20/h8-11,18H,5-7,12-13H2,1-4H3,(H,22,23,24)
• InChIKey: XYNUMLNGYZKFSB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695496) is propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCCC)cc1.

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

The InChIKey is XYNUMLNGYZKFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-12-27-16-10-8-15(9-11-16)18-17(19(26)28-13-6-2)14(4)22-20-23-21(29-7-3)24-25(18)20/h8-11,18H,5-7,12-13H2,1-4H3,(H,22,23,24).

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

propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-ethylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).