2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H41N5O4S — CID 135660530

About 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660530) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660530
• Molecular Formula: C31H41N5O4S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.29
• IUPAC Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCCOc1ccc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCCCC)nn32)cc1OC
• InChI: InChI=1S/C31H41N5O4S/c1-6-9-13-18-40-25-17-16-22(20-26(25)38-5)28-27(29(37)33-23-14-11-12-15-24(23)39-8-3)21(4)32-30-34-31(35-36(28)30)41-19-10-7-2/h11-12,14-17,20,28H,6-10,13,18-19H2,1-5H3,(H,33,37)(H,32,34,35)
• InChIKey: SACGRFAGDBNKHN-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660530) is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCOc1ccc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCCCC)nn32)cc1OC.

What is the InChIKey of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is SACGRFAGDBNKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c1-6-9-13-18-40-25-17-16-22(20-26(25)38-5)28-27(29(37)33-23-14-11-12-15-24(23)39-8-3)21(4)32-30-34-31(35-36(28)30)41-19-10-7-2/h11-12,14-17,20,28H,6-10,13,18-19H2,1-5H3,(H,33,37)(H,32,34,35).

What are the key properties of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 579.77 g/mol, XLogP of 7.07, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).