benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C36H31Br2ClN4O4S — CID 135790772

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

benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790772) has the molecular formula C36H31Br2ClN4O4S and a molecular weight of 811.00 g/mol. Its IUPAC name is benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790772
• Molecular Formula: C36H31Br2ClN4O4S
• Molecular Weight: 811.00 g/mol
• Exact Mass: 808.01
• IUPAC Name: benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C36H31Br2ClN4O4S/c1-3-45-30-18-26(17-28(38)33(30)46-19-24-13-15-27(37)16-14-24)32-31(34(44)47-20-23-9-5-4-6-10-23)22(2)40-35-41-36(42-43(32)35)48-21-25-11-7-8-12-29(25)39/h4-18,32H,3,19-21H2,1-2H3,(H,40,41,42)
• InChIKey: VVCDWNZVSMRULJ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790772) is benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(Br)cc1.

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

The InChIKey is VVCDWNZVSMRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Br2ClN4O4S/c1-3-45-30-18-26(17-28(38)33(30)46-19-24-13-15-27(37)16-14-24)32-31(34(44)47-20-23-9-5-4-6-10-23)22(2)40-35-41-36(42-43(32)35)48-21-25-11-7-8-12-29(25)39/h4-18,32H,3,19-21H2,1-2H3,(H,40,41,42).

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

benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 811.00 g/mol, XLogP of 9.76, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).