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

C19H24BrFN8O3 — CID 166628631

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166628631) has the molecular formula C19H24BrFN8O3 and a molecular weight of 511.36 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxy-4-methylpentan-2-yl)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-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 166628631
• Molecular Formula: C19H24BrFN8O3
• Molecular Weight: 511.36 g/mol
• Exact Mass: 510.11
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC(C)CC(C)(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
• InChI: InChI=1S/C19H24BrFN8O3/c1-11(2)9-19(3,30)15-10-29(28-24-15)7-6-22-17-16(26-32-27-17)18(25-31)23-12-4-5-14(21)13(20)8-12/h4-5,8,10-11,30-31H,6-7,9H2,1-3H3,(H,22,27)(H,23,25)
• InChIKey: NKSRXNGZOJBLIW-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 146.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-4-methylpentan-2-yl)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-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166628631) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxy-4-methylpentan-2-yl)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-hydroxy-4-methylpentan-2-yl)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-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CC(C)CC(C)(O)c1cn(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-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is NKSRXNGZOJBLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN8O3/c1-11(2)9-19(3,30)15-10-29(28-24-15)7-6-22-17-16(26-32-27-17)18(25-31)23-12-4-5-14(21)13(20)8-12/h4-5,8,10-11,30-31H,6-7,9H2,1-3H3,(H,22,27)(H,23,25).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 511.36 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxy-4-methylpentan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166628631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).