tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate

C23H25FIN3O4 — CID 175708608

About tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate

tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate (PubChem CID 175708608) has the molecular formula C23H25FIN3O4 and a molecular weight of 553.37 g/mol. Its IUPAC name is tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
• PubChem CID: 175708608
• Molecular Formula: C23H25FIN3O4
• Molecular Weight: 553.37 g/mol
• Exact Mass: 553.09
• IUPAC Name: tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
• SMILES: CCn1c(COCc2ccccc2)nn(-c2cc(F)cc(C(=O)OC(C)(C)C)c2I)c1=O
• InChI: InChI=1S/C23H25FIN3O4/c1-5-27-19(14-31-13-15-9-7-6-8-10-15)26-28(22(27)30)18-12-16(24)11-17(20(18)25)21(29)32-23(2,3)4/h6-12H,5,13-14H2,1-4H3
• InChIKey: LQXNJAGBJLVTNI-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.37
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate?

The IUPAC name of tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate (CID 175708608) is tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate.

What is the SMILES notation for tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate?

The canonical SMILES for tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate is CCn1c(COCc2ccccc2)nn(-c2cc(F)cc(C(=O)OC(C)(C)C)c2I)c1=O.

What is the InChIKey of tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate?

The InChIKey is LQXNJAGBJLVTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FIN3O4/c1-5-27-19(14-31-13-15-9-7-6-8-10-15)26-28(22(27)30)18-12-16(24)11-17(20(18)25)21(29)32-23(2,3)4/h6-12H,5,13-14H2,1-4H3.

What are the key properties of tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate?

tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate has a molecular weight of 553.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate is sourced from PubChem (CID 175708608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).