7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H25N5O3S — CID 135720847

About 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135720847) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135720847
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4cccs4)nn32)cc1OC
• InChI: InChI=1S/C26H25N5O3S/c1-4-34-19-13-12-17(15-20(19)33-3)23-22(25(32)28-18-9-6-5-7-10-18)16(2)27-26-29-24(30-31(23)26)21-11-8-14-35-21/h5-15,23H,4H2,1-3H3,(H,28,32)(H,27,29,30)
• InChIKey: KHTAXGQHLHJGNM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135720847) is 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4cccs4)nn32)cc1OC.

What is the InChIKey of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is KHTAXGQHLHJGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-4-34-19-13-12-17(15-20(19)33-3)23-22(25(32)28-18-9-6-5-7-10-18)16(2)27-26-29-24(30-31(23)26)21-11-8-14-35-21/h5-15,23H,4H2,1-3H3,(H,28,32)(H,27,29,30).

What are the key properties of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135720847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).