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

C37H33BrCl3N5O3S — CID 135664580

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

7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135664580) has the molecular formula C37H33BrCl3N5O3S and a molecular weight of 814.03 g/mol. Its IUPAC name is 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135664580
• Molecular Formula: C37H33BrCl3N5O3S
• Molecular Weight: 814.03 g/mol
• Exact Mass: 811.06
• IUPAC Name: 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C37H33BrCl3N5O3S/c1-5-48-31-16-25(15-27(38)34(31)49-18-23-13-14-26(39)17-29(23)41)33-32(35(47)43-30-12-8-9-20(2)21(30)3)22(4)42-36-44-37(45-46(33)36)50-19-24-10-6-7-11-28(24)40/h6-17,33H,5,18-19H2,1-4H3,(H,43,47)(H,42,44,45)
• InChIKey: AZWVGUPLJGGSRQ-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.03
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135664580) is 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-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-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is AZWVGUPLJGGSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BrCl3N5O3S/c1-5-48-31-16-25(15-27(38)34(31)49-18-23-13-14-26(39)17-29(23)41)33-32(35(47)43-30-12-8-9-20(2)21(30)3)22(4)42-36-44-37(45-46(33)36)50-19-24-10-6-7-11-28(24)40/h6-17,33H,5,18-19H2,1-4H3,(H,43,47)(H,42,44,45).

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

7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 814.03 g/mol, XLogP of 10.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135664580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).