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

C16H18BrFN8O3 — CID 166635409

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
InChIInChI=1S/C16H18BrFN8O3/c1-16(2,27)12-8-26(25-21-12)6-5-19-14-13(23-29-24-14)15(22-28)20-9-3-4-11(18)10(17)7-9/h3-4,7-8,27-28H,5-6H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyFTIIEJSEIOPKGL-UHFFFAOYSA-N
MW469.28 g/mol
LogP1.96
Rot. Bonds7

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166635409) has the molecular formula C16H18BrFN8O3 and a molecular weight of 469.28 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID166635409
Molecular FormulaC16H18BrFN8O3
Molecular Weight469.28 g/mol
Exact Mass468.07
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
InChIInChI=1S/C16H18BrFN8O3/c1-16(2,27)12-8-26(25-21-12)6-5-19-14-13(23-29-24-14)15(22-28)20-9-3-4-11(18)10(17)7-9/h3-4,7-8,27-28H,5-6H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyFTIIEJSEIOPKGL-UHFFFAOYSA-N
XLogP1.96
TPSA146.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-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-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166635409) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-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-hydroxypropan-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-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is 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-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FTIIEJSEIOPKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN8O3/c1-16(2,27)12-8-26(25-21-12)6-5-19-14-13(23-29-24-14)15(22-28)20-9-3-4-11(18)10(17)7-9/h3-4,7-8,27-28H,5-6H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 469.28 g/mol, XLogP of 1.96, 7 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-hydroxypropan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166635409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).