4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol

C10H9BrN4O2 — CID 796355

IUPAC4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol
SMILESCOc1cc(Br)cc(C=Nn2cnnc2)c1O
InChIInChI=1S/C10H9BrN4O2/c1-17-9-3-8(11)2-7(10(9)16)4-14-15-5-12-13-6-15/h2-6,16H,1H3
InChIKeyAMQALRUESSNYKD-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.64
Rot. Bonds3

About 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol

4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol (PubChem CID 796355) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol
PubChem CID796355
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Name4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol
SMILESCOc1cc(Br)cc(C=Nn2cnnc2)c1O
InChIInChI=1S/C10H9BrN4O2/c1-17-9-3-8(11)2-7(10(9)16)4-14-15-5-12-13-6-15/h2-6,16H,1H3
InChIKeyAMQALRUESSNYKD-UHFFFAOYSA-N
XLogP1.64
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926
4-bromo-2-[(4-bromo-2,6-dimethylphenyl)iminomethyl]-6-methoxyphenol
CID 3446470
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-methoxyphenol
CID 135619923
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 136926248
4-bromo-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenol
CID 1478235
4-bromo-2-[(4-iodophenyl)iminomethyl]-6-methoxyphenol
CID 3414958
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methoxyphenol
CID 135619911
4-bromo-2-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 4244298
4-bromo-2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136704655
4-bromo-2-methoxy-6-[(5-methyl-2-pyridinyl)iminomethyl]phenol
CID 871909
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
4-bromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol
CID 135592582

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol?
The IUPAC name of 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol (CID 796355) is 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol is COc1cc(Br)cc(C=Nn2cnnc2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol?
The InChIKey is AMQALRUESSNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c1-17-9-3-8(11)2-7(10(9)16)4-14-15-5-12-13-6-15/h2-6,16H,1H3.
What are the key properties of 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol?
4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol has a molecular weight of 297.11 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol is sourced from PubChem (CID 796355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).