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

C19H16BrFN8O3 — CID 166636190

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C19H16BrFN8O3/c20-14-9-12(4-5-15(14)21)23-19(25-31)17-18(27-32-26-17)22-6-7-29-10-16(24-28-29)11-2-1-3-13(30)8-11/h1-5,8-10,30-31H,6-7H2,(H,22,27)(H,23,25)
InChIKeyUBXVDKQQPALQET-UHFFFAOYSA-N
MW503.29 g/mol
LogP3.10
Rot. Bonds7

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166636190) has the molecular formula C19H16BrFN8O3 and a molecular weight of 503.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID166636190
Molecular FormulaC19H16BrFN8O3
Molecular Weight503.29 g/mol
Exact Mass502.05
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C19H16BrFN8O3/c20-14-9-12(4-5-15(14)21)23-19(25-31)17-18(27-32-26-17)22-6-7-29-10-16(24-28-29)11-2-1-3-13(30)8-11/h1-5,8-10,30-31H,6-7H2,(H,22,27)(H,23,25)
InChIKeyUBXVDKQQPALQET-UHFFFAOYSA-N
XLogP3.10
TPSA146.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.29
LogP ≤ 53.10
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-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166636190) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCCn1cc(-c2cccc(O)c2)nn1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is UBXVDKQQPALQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN8O3/c20-14-9-12(4-5-15(14)21)23-19(25-31)17-18(27-32-26-17)22-6-7-29-10-16(24-28-29)11-2-1-3-13(30)8-11/h1-5,8-10,30-31H,6-7H2,(H,22,27)(H,23,25).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 503.29 g/mol, XLogP of 3.10, 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-(3-hydroxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166636190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).