prop-2-enyl 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

C26H27BrN4O3S — CID 135695827

About prop-2-enyl 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

prop-2-enyl 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 135695827) has the molecular formula C26H27BrN4O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is prop-2-enyl 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: prop-2-enyl 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: 135695827
• Molecular Formula: C26H27BrN4O3S
• Molecular Weight: 555.50 g/mol
• Exact Mass: 554.10
• IUPAC Name: prop-2-enyl 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: C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1C
• InChI: InChI=1S/C26H27BrN4O3S/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/h5,7-12,14,23H,1,6,13,15H2,2-4H3,(H,28,29,30)
• InChIKey: FALHBYLTDYEVQV-UHFFFAOYSA-N
• XLogP: 6.06
• 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	555.50
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 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 prop-2-enyl 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 135695827) is prop-2-enyl 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 prop-2-enyl 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 prop-2-enyl 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 C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)ccc1OCc1ccccc1C.

What is the InChIKey of prop-2-enyl 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 FALHBYLTDYEVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3S/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/h5,7-12,14,23H,1,6,13,15H2,2-4H3,(H,28,29,30).

What are the key properties of prop-2-enyl 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?

prop-2-enyl 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 555.50 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 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 135695827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).