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

C20H18BrFN8O3 — CID 147766344

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccc(-c2cn(CCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)nn2)cc1
InChIInChI=1S/C20H18BrFN8O3/c1-32-14-5-2-12(3-6-14)17-11-30(29-25-17)9-8-23-19-18(27-33-28-19)20(26-31)24-13-4-7-16(22)15(21)10-13/h2-7,10-11,31H,8-9H2,1H3,(H,23,28)(H,24,26)
InChIKeyHFBMKVKUDCFVLG-UHFFFAOYSA-N
MW517.32 g/mol
LogP3.41
Rot. Bonds8

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 147766344) has the molecular formula C20H18BrFN8O3 and a molecular weight of 517.32 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID147766344
Molecular FormulaC20H18BrFN8O3
Molecular Weight517.32 g/mol
Exact Mass516.07
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccc(-c2cn(CCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)nn2)cc1
InChIInChI=1S/C20H18BrFN8O3/c1-32-14-5-2-12(3-6-14)17-11-30(29-25-17)9-8-23-19-18(27-33-28-19)20(26-31)24-13-4-7-16(22)15(21)10-13/h2-7,10-11,31H,8-9H2,1H3,(H,23,28)(H,24,26)
InChIKeyHFBMKVKUDCFVLG-UHFFFAOYSA-N
XLogP3.41
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.32
LogP ≤ 53.41
H-Bond Donors ≤ 53
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-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 147766344) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)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-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is COc1ccc(-c2cn(CCNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)nn2)cc1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HFBMKVKUDCFVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN8O3/c1-32-14-5-2-12(3-6-14)17-11-30(29-25-17)9-8-23-19-18(27-33-28-19)20(26-31)24-13-4-7-16(22)15(21)10-13/h2-7,10-11,31H,8-9H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 517.32 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 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-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 147766344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).