2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol

C15H15BrN6O2 — CID 136720853

IUPAC2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(/C=N\n2cnnc2-n2nc(C)cc2C)cc(Br)c1O
InChIInChI=1S/C15H15BrN6O2/c1-9-4-10(2)22(20-9)15-19-17-8-21(15)18-7-11-5-12(16)14(23)13(6-11)24-3/h4-8,23H,1-3H3/b18-7-
InChIKeyKAMJPRCKTNDOHK-WSVATBPTSA-N
MW391.23 g/mol
LogP2.44
Rot. Bonds4

About 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol (PubChem CID 136720853) has the molecular formula C15H15BrN6O2 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
PubChem CID136720853
Molecular FormulaC15H15BrN6O2
Molecular Weight391.23 g/mol
Exact Mass390.04
IUPAC Name2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cc(/C=N\n2cnnc2-n2nc(C)cc2C)cc(Br)c1O
InChIInChI=1S/C15H15BrN6O2/c1-9-4-10(2)22(20-9)15-19-17-8-21(15)18-7-11-5-12(16)14(23)13(6-11)24-3/h4-8,23H,1-3H3/b18-7-
InChIKeyKAMJPRCKTNDOHK-WSVATBPTSA-N
XLogP2.44
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 136720854
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]methanimine
CID 9244917
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-propoxyphenyl)methanimine
CID 9244953
1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 3495052
4-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135699733
2,6-dimethoxy-4-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135771186
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
2-bromo-6-methoxy-4-(piperidin-1-yliminomethyl)phenol
CID 2345813
2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 135676125
(Z)-1-(2-chlorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 5373853

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol (CID 136720853) is 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol is COc1cc(/C=N\n2cnnc2-n2nc(C)cc2C)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is KAMJPRCKTNDOHK-WSVATBPTSA-N. The full InChI is InChI=1S/C15H15BrN6O2/c1-9-4-10(2)22(20-9)15-19-17-8-21(15)18-7-11-5-12(16)14(23)13(6-11)24-3/h4-8,23H,1-3H3/b18-7-.
What are the key properties of 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol?
2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 391.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 136720853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).