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

C16H18ClFN8O4 — CID 150117164

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 150117164) has the molecular formula C16H18ClFN8O4 and a molecular weight of 440.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 150117164
• Molecular Formula: C16H18ClFN8O4
• Molecular Weight: 440.82 g/mol
• Exact Mass: 440.11
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: OCCOCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)nn1
• InChI: InChI=1S/C16H18ClFN8O4/c17-12-7-10(1-2-13(12)18)20-16(22-28)14-15(24-30-23-14)19-3-4-26-8-11(21-25-26)9-29-6-5-27/h1-2,7-8,27-28H,3-6,9H2,(H,19,24)(H,20,22)
• InChIKey: DYMHZUBEAPKMTO-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 155.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.82
LogP ≤ 5	1.13
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-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 150117164) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is OCCOCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)nn1.

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

The InChIKey is DYMHZUBEAPKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN8O4/c17-12-7-10(1-2-13(12)18)20-16(22-28)14-15(24-30-23-14)19-3-4-26-8-11(21-25-26)9-29-6-5-27/h1-2,7-8,27-28H,3-6,9H2,(H,19,24)(H,20,22).

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 440.82 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 150117164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).