N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H37N5O3S — CID 135662177

About N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662177) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662177
• Molecular Formula: C29H37N5O3S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCCOc1ccc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCCC)nn32)cc1
• InChI: InChI=1S/C29H37N5O3S/c1-5-8-11-18-37-22-16-14-21(15-17-22)26-25(27(35)31-23-12-9-10-13-24(23)36-7-3)20(4)30-28-32-29(33-34(26)28)38-19-6-2/h9-10,12-17,26H,5-8,11,18-19H2,1-4H3,(H,31,35)(H,30,32,33)
• InChIKey: NUMDQOSVWQODEG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662177) is N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCOc1ccc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCCC)nn32)cc1.

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

The InChIKey is NUMDQOSVWQODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-5-8-11-18-37-22-16-14-21(15-17-22)26-25(27(35)31-23-12-9-10-13-24(23)36-7-3)20(4)30-28-32-29(33-34(26)28)38-19-6-2/h9-10,12-17,26H,5-8,11,18-19H2,1-4H3,(H,31,35)(H,30,32,33).

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

N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).