ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H29BrN4O3S — CID 135694940

About ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694940) has the molecular formula C26H29BrN4O3S and a molecular weight of 557.51 g/mol. Its IUPAC name is ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694940
• Molecular Formula: C26H29BrN4O3S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.11
• IUPAC Name: ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Br)c3)cc1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C26H29BrN4O3S/c1-4-6-14-35-26-29-25-28-17(3)22(24(32)33-5-2)23(31(25)30-26)19-10-12-21(13-11-19)34-16-18-8-7-9-20(27)15-18/h7-13,15,23H,4-6,14,16H2,1-3H3,(H,28,29,30)
• InChIKey: MHBVQFATGDWEGD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694940) is ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Br)c3)cc1)C(C(=O)OCC)=C(C)N2.

What is the InChIKey of ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

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

What are the key properties of ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-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 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(3-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).