5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide

C11H12BrN5O2 — CID 107043336

IUPAC5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
SMILESCn1cc(COc2ccc(Br)cc2/C(N)=N/O)nn1
InChIInChI=1S/C11H12BrN5O2/c1-17-5-8(14-16-17)6-19-10-3-2-7(12)4-9(10)11(13)15-18/h2-5,18H,6H2,1H3,(H2,13,15)
InChIKeyKHYSGMANORSKNC-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.25
Rot. Bonds4

About 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide

5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide (PubChem CID 107043336) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
PubChem CID107043336
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
SMILESCn1cc(COc2ccc(Br)cc2/C(N)=N/O)nn1
InChIInChI=1S/C11H12BrN5O2/c1-17-5-8(14-16-17)6-19-10-3-2-7(12)4-9(10)11(13)15-18/h2-5,18H,6H2,1H3,(H2,13,15)
InChIKeyKHYSGMANORSKNC-UHFFFAOYSA-N
XLogP1.25
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043932
1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
CID 107051843
4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
CID 103866242
2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
CID 107044349
5-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 83136108
5-bromo-N'-hydroxy-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114892810
(1R)-1-[3-methyl-4-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043902
N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 107041724
5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
CID 114892744
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
CID 107665921
[3-ethoxy-4-[(1-methyltriazol-4-yl)methoxy]phenyl]methanamine
CID 107040783

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
The IUPAC name of 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide (CID 107043336) is 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
The canonical SMILES for 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide is Cn1cc(COc2ccc(Br)cc2/C(N)=N/O)nn1.
What is the InChIKey of 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
The InChIKey is KHYSGMANORSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-17-5-8(14-16-17)6-19-10-3-2-7(12)4-9(10)11(13)15-18/h2-5,18H,6H2,1H3,(H2,13,15).
What are the key properties of 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide?
5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide has a molecular weight of 326.15 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 107043336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).