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

C36H32BrCl2N5O4S — CID 135664538

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

7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135664538) has the molecular formula C36H32BrCl2N5O4S and a molecular weight of 781.56 g/mol. Its IUPAC name is 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135664538
• Molecular Formula: C36H32BrCl2N5O4S
• Molecular Weight: 781.56 g/mol
• Exact Mass: 779.07
• IUPAC Name: 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C36H32BrCl2N5O4S/c1-4-47-30-18-24(17-25(37)33(30)48-19-22-11-5-7-13-26(22)38)32-31(34(45)41-28-15-9-10-16-29(28)46-3)21(2)40-35-42-36(43-44(32)35)49-20-23-12-6-8-14-27(23)39/h5-18,32H,4,19-20H2,1-3H3,(H,41,45)(H,40,42,43)
• InChIKey: ILMPABJNGFJGNM-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.56
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135664538) is 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-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-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is ILMPABJNGFJGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BrCl2N5O4S/c1-4-47-30-18-24(17-25(37)33(30)48-19-22-11-5-7-13-26(22)38)32-31(34(45)41-28-15-9-10-16-29(28)46-3)21(2)40-35-42-36(43-44(32)35)49-20-23-12-6-8-14-27(23)39/h5-18,32H,4,19-20H2,1-3H3,(H,41,45)(H,40,42,43).

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

7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 781.56 g/mol, XLogP of 9.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135664538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).