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

C26H31N5O3S — CID 135807715

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

7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807715) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807715
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OC)c(OCC)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C26H31N5O3S/c1-6-14-35-26-29-25-27-17(4)22(24(32)28-19-11-8-16(3)9-12-19)23(31(25)30-26)18-10-13-20(33-5)21(15-18)34-7-2/h8-13,15,23H,6-7,14H2,1-5H3,(H,28,32)(H,27,29,30)
• InChIKey: IZZWINHJSFXNEY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807715) is 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OC)c(OCC)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is IZZWINHJSFXNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-6-14-35-26-29-25-27-17(4)22(24(32)28-19-11-8-16(3)9-12-19)23(31(25)30-26)18-10-13-20(33-5)21(15-18)34-7-2/h8-13,15,23H,6-7,14H2,1-5H3,(H,28,32)(H,27,29,30).

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

7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).