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

C19H24N4O3S — CID 135695598

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

methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695598) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695598
• Molecular Formula: C19H24N4O3S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.16
• IUPAC Name: methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1C1C(C(=O)OC)=C(C)Nc2nc(SCC)nn21
• InChI: InChI=1S/C19H24N4O3S/c1-5-11-26-14-10-8-7-9-13(14)16-15(17(24)25-4)12(3)20-18-21-19(27-6-2)22-23(16)18/h7-10,16H,5-6,11H2,1-4H3,(H,20,21,22)
• InChIKey: QOENNZIOYVBWKG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695598) is methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1ccccc1C1C(C(=O)OC)=C(C)Nc2nc(SCC)nn21.

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

The InChIKey is QOENNZIOYVBWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-5-11-26-14-10-8-7-9-13(14)16-15(17(24)25-4)12(3)20-18-21-19(27-6-2)22-23(16)18/h7-10,16H,5-6,11H2,1-4H3,(H,20,21,22).

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

methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethylsulfanyl-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).