benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H28BrClN4O3S — CID 135807550

About benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807550) has the molecular formula C30H28BrClN4O3S and a molecular weight of 640.00 g/mol. Its IUPAC name is benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807550
• Molecular Formula: C30H28BrClN4O3S
• Molecular Weight: 640.00 g/mol
• Exact Mass: 638.08
• IUPAC Name: benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C30H28BrClN4O3S/c1-3-15-40-30-34-29-33-19(2)26(28(37)39-18-20-7-5-4-6-8-20)27(36(29)35-30)24-16-22(31)11-14-25(24)38-17-21-9-12-23(32)13-10-21/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,33,34,35)
• InChIKey: LNILEOWSYPNIPB-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.00
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807550) is benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)C(C(=O)OCc1ccccc1)=C(C)N2.

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

The InChIKey is LNILEOWSYPNIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN4O3S/c1-3-15-40-30-34-29-33-19(2)26(28(37)39-18-20-7-5-4-6-8-20)27(36(29)35-30)24-16-22(31)11-14-25(24)38-17-21-9-12-23(32)13-10-21/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,33,34,35).

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

benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 640.00 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).