butyl 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

C27H31BrN4O3S — CID 135695979

About butyl 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

butyl 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 135695979) has the molecular formula C27H31BrN4O3S and a molecular weight of 571.54 g/mol. Its IUPAC name is butyl 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: butyl 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: 135695979
• Molecular Formula: C27H31BrN4O3S
• Molecular Weight: 571.54 g/mol
• Exact Mass: 570.13
• IUPAC Name: butyl 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: CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1C
• InChI: InChI=1S/C27H31BrN4O3S/c1-5-7-14-34-25(33)23-18(4)29-26-30-27(36-6-2)31-32(26)24(23)21-15-20(28)12-13-22(21)35-16-19-11-9-8-10-17(19)3/h8-13,15,24H,5-7,14,16H2,1-4H3,(H,29,30,31)
• InChIKey: ZYZBPLGOTKSIBF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	6.67
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 butyl 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 butyl 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 135695979) is butyl 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 butyl 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 butyl 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 CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1C.

What is the InChIKey of butyl 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 ZYZBPLGOTKSIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O3S/c1-5-7-14-34-25(33)23-18(4)29-26-30-27(36-6-2)31-32(26)24(23)21-15-20(28)12-13-22(21)35-16-19-11-9-8-10-17(19)3/h8-13,15,24H,5-7,14,16H2,1-4H3,(H,29,30,31).

What are the key properties of butyl 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?

butyl 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 571.54 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 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 135695979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).