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

C26H29BrN4O3S — CID 135695686

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

propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695686) has the molecular formula C26H29BrN4O3S and a molecular weight of 557.51 g/mol. Its IUPAC name is propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695686
• Molecular Formula: C26H29BrN4O3S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.11
• IUPAC Name: propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1C
• InChI: InChI=1S/C26H29BrN4O3S/c1-5-13-33-24(32)22-17(4)28-25-29-26(35-6-2)30-31(25)23(22)20-14-19(27)11-12-21(20)34-15-18-10-8-7-9-16(18)3/h7-12,14,23H,5-6,13,15H2,1-4H3,(H,28,29,30)
• InChIKey: RGPCLSXDDTZDCY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695686) is propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1C.

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

The InChIKey is RGPCLSXDDTZDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3S/c1-5-13-33-24(32)22-17(4)28-25-29-26(35-6-2)30-31(25)23(22)20-14-19(27)11-12-21(20)34-15-18-10-8-7-9-16(18)3/h7-12,14,23H,5-6,13,15H2,1-4H3,(H,28,29,30).

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

propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 557.51 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).