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

C35H30BrClN4O3S — CID 135790846

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

benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790846) has the molecular formula C35H30BrClN4O3S and a molecular weight of 702.07 g/mol. Its IUPAC name is benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790846
• Molecular Formula: C35H30BrClN4O3S
• Molecular Weight: 702.07 g/mol
• Exact Mass: 700.09
• IUPAC Name: benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cc(Br)ccc2OCc2ccc(C)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C35H30BrClN4O3S/c1-22-12-14-25(15-13-22)19-43-30-17-16-27(36)18-28(30)32-31(33(42)44-20-24-8-4-3-5-9-24)23(2)38-34-39-35(40-41(32)34)45-21-26-10-6-7-11-29(26)37/h3-18,32H,19-21H2,1-2H3,(H,38,39,40)
• InChIKey: KOERMTJGCHCGLA-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.07
LogP ≤ 5	8.91
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-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790846) is benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc(Br)ccc2OCc2ccc(C)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is KOERMTJGCHCGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrClN4O3S/c1-22-12-14-25(15-13-22)19-43-30-17-16-27(36)18-28(30)32-31(33(42)44-20-24-8-4-3-5-9-24)23(2)38-34-39-35(40-41(32)34)45-21-26-10-6-7-11-29(26)37/h3-18,32H,19-21H2,1-2H3,(H,38,39,40).

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

benzyl 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 702.07 g/mol, XLogP of 8.91, 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-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).