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

C23H23BrN4O3S — CID 135695478

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

methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695478) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695478
• Molecular Formula: C23H23BrN4O3S
• Molecular Weight: 515.43 g/mol
• Exact Mass: 514.07
• IUPAC Name: methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)cc1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C23H23BrN4O3S/c1-4-32-23-26-22-25-14(2)19(21(29)30-3)20(28(22)27-23)16-7-11-18(12-8-16)31-13-15-5-9-17(24)10-6-15/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)
• InChIKey: IJFRZKCURHCCND-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695478) is methyl 7-[4-[(4-bromophenyl)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 methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)cc1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is IJFRZKCURHCCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3S/c1-4-32-23-26-22-25-14(2)19(21(29)30-3)20(28(22)27-23)16-7-11-18(12-8-16)31-13-15-5-9-17(24)10-6-15/h5-12,20H,4,13H2,1-3H3,(H,25,26,27).

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

methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 515.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).