ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H20N4O3S — CID 135610241

About ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135610241) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135610241
• Molecular Formula: C20H20N4O3S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.13
• IUPAC Name: ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1cccs1
• InChI: InChI=1S/C20H20N4O3S/c1-4-27-19(25)16-12(2)21-20-22-18(13-7-9-14(26-3)10-8-13)23-24(20)17(16)15-6-5-11-28-15/h5-11,17H,4H2,1-3H3,(H,21,22,23)
• InChIKey: GFLUYOPFMIVANK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135610241) is ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(OC)cc3)nn2C1c1cccs1.

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

The InChIKey is GFLUYOPFMIVANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-27-19(25)16-12(2)21-20-22-18(13-7-9-14(26-3)10-8-13)23-24(20)17(16)15-6-5-11-28-15/h5-11,17H,4H2,1-3H3,(H,21,22,23).

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

ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(4-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).