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

C36H33BrClN5O3S — CID 135791197

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

7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135791197) has the molecular formula C36H33BrClN5O3S and a molecular weight of 731.12 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135791197
• Molecular Formula: C36H33BrClN5O3S
• Molecular Weight: 731.12 g/mol
• Exact Mass: 729.12
• IUPAC Name: 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C36H33BrClN5O3S/c1-4-45-31-12-8-7-11-29(31)40-34(44)32-23(3)39-35-41-36(47-21-25-9-5-6-10-28(25)38)42-43(35)33(32)27-19-26(37)17-18-30(27)46-20-24-15-13-22(2)14-16-24/h5-19,33H,4,20-21H2,1-3H3,(H,40,44)(H,39,41,42)
• InChIKey: XHWMIGAAVVZYAM-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.12
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135791197) is 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)ccc1OCc1ccc(C)cc1.

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

The InChIKey is XHWMIGAAVVZYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrClN5O3S/c1-4-45-31-12-8-7-11-29(31)40-34(44)32-23(3)39-35-41-36(47-21-25-9-5-6-10-28(25)38)42-43(35)33(32)27-19-26(37)17-18-30(27)46-20-24-15-13-22(2)14-16-24/h5-19,33H,4,20-21H2,1-3H3,(H,40,44)(H,39,41,42).

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

7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 731.12 g/mol, XLogP of 9.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135791197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).