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

C16H18BrFN8O3 — CID 166635157

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESOCCCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
InChIInChI=1S/C16H18BrFN8O3/c17-12-8-10(3-4-13(12)18)20-16(22-28)14-15(24-29-23-14)19-5-6-26-9-11(21-25-26)2-1-7-27/h3-4,8-9,27-28H,1-2,5-7H2,(H,19,24)(H,20,22)
InChIKeyFERWLPKYXZHRKQ-UHFFFAOYSA-N
MW469.28 g/mol
LogP1.66
Rot. Bonds9

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166635157) 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-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID166635157
Molecular FormulaC16H18BrFN8O3
Molecular Weight469.28 g/mol
Exact Mass468.07
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESOCCCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
InChIInChI=1S/C16H18BrFN8O3/c17-12-8-10(3-4-13(12)18)20-16(22-28)14-15(24-29-23-14)19-5-6-26-9-11(21-25-26)2-1-7-27/h3-4,8-9,27-28H,1-2,5-7H2,(H,19,24)(H,20,22)
InChIKeyFERWLPKYXZHRKQ-UHFFFAOYSA-N
XLogP1.66
TPSA146.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 51.66
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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Related Compounds

Ido1/2-IN-1
CID 141755881
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 147753662
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149546852
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166633351
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxycyclohexyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166635447
N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 166636115
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166627832
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166627951
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
N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 166631253
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166634432
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

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)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-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166635157) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is OCCCc1cn(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-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FERWLPKYXZHRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN8O3/c17-12-8-10(3-4-13(12)18)20-16(22-28)14-15(24-29-23-14)19-5-6-26-9-11(21-25-26)2-1-7-27/h3-4,8-9,27-28H,1-2,5-7H2,(H,19,24)(H,20,22).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 469.28 g/mol, XLogP of 1.66, 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-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166635157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).