[(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate

C23H23BrF2N4O3 — CID 175071380

About [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate

[(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate (PubChem CID 175071380) has the molecular formula C23H23BrF2N4O3 and a molecular weight of 521.36 g/mol. Its IUPAC name is [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate
• PubChem CID: 175071380
• Molecular Formula: C23H23BrF2N4O3
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.09
• IUPAC Name: [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate
• SMILES: CC(C)(OC(=O)c1ccccc1)C(N)C/C(=C\F)Cn1ncn(-c2ccc(Br)cc2F)c1=O
• InChI: InChI=1S/C23H23BrF2N4O3/c1-23(2,33-21(31)16-6-4-3-5-7-16)20(27)10-15(12-25)13-30-22(32)29(14-28-30)19-9-8-17(24)11-18(19)26/h3-9,11-12,14,20H,10,13,27H2,1-2H3/b15-12+
• InChIKey: AGPAGRPRTIVZRZ-NTCAYCPXSA-N
• XLogP: 4.14
• TPSA: 92.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate?

The IUPAC name of [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate (CID 175071380) is [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate.

What is the SMILES notation for [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate?

The canonical SMILES for [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate is CC(C)(OC(=O)c1ccccc1)C(N)C/C(=C\F)Cn1ncn(-c2ccc(Br)cc2F)c1=O.

What is the InChIKey of [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate?

The InChIKey is AGPAGRPRTIVZRZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H23BrF2N4O3/c1-23(2,33-21(31)16-6-4-3-5-7-16)20(27)10-15(12-25)13-30-22(32)29(14-28-30)19-9-8-17(24)11-18(19)26/h3-9,11-12,14,20H,10,13,27H2,1-2H3/b15-12+.

What are the key properties of [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate?

[(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate has a molecular weight of 521.36 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate is sourced from PubChem (CID 175071380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).