7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H37BrClN5O3S — CID 135664488

About 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135664488) has the molecular formula C34H37BrClN5O3S and a molecular weight of 711.13 g/mol. Its IUPAC name is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135664488
• Molecular Formula: C34H37BrClN5O3S
• Molecular Weight: 711.13 g/mol
• Exact Mass: 709.15
• IUPAC Name: 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCOc1c(Br)cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C34H37BrClN5O3S/c1-6-8-15-44-31-25(35)17-24(18-28(31)43-7-2)30-29(32(42)38-27-14-13-20(3)16-21(27)4)22(5)37-33-39-34(40-41(30)33)45-19-23-11-9-10-12-26(23)36/h9-14,16-18,30H,6-8,15,19H2,1-5H3,(H,38,42)(H,37,39,40)
• InChIKey: IJJLXVGMTCIATA-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.13
LogP ≤ 5	9.11
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 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135664488) is 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1c(Br)cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

What is the InChIKey of 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is IJJLXVGMTCIATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrClN5O3S/c1-6-8-15-44-31-25(35)17-24(18-28(31)43-7-2)30-29(32(42)38-27-14-13-20(3)16-21(27)4)22(5)37-33-39-34(40-41(30)33)45-19-23-11-9-10-12-26(23)36/h9-14,16-18,30H,6-8,15,19H2,1-5H3,(H,38,42)(H,37,39,40).

What are the key properties of 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 711.13 g/mol, XLogP of 9.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135664488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).