N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C17H20BrFN8O4 — CID 175213325

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 175213325) has the molecular formula C17H20BrFN8O4 and a molecular weight of 499.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 175213325
• Molecular Formula: C17H20BrFN8O4
• Molecular Weight: 499.30 g/mol
• Exact Mass: 498.08
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: OCCOCCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
• InChI: InChI=1S/C17H20BrFN8O4/c18-13-9-11(1-2-14(13)19)21-17(23-29)15-16(25-31-24-15)20-4-5-27-10-12(22-26-27)3-7-30-8-6-28/h1-2,9-10,28-29H,3-8H2,(H,20,25)(H,21,23)
• InChIKey: TXDUBUCXPWLUPW-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 155.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.30
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 175213325) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is OCCOCCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is TXDUBUCXPWLUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O4/c18-13-9-11(1-2-14(13)19)21-17(23-29)15-16(25-31-24-15)20-4-5-27-10-12(22-26-27)3-7-30-8-6-28/h1-2,9-10,28-29H,3-8H2,(H,20,25)(H,21,23).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 499.30 g/mol, XLogP of 1.28, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 175213325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).