4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol

C14H14N6O2 — CID 136720854

IUPAC4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
SMILESCc1cc(C)n(-c2nncn2/N=C\c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H14N6O2/c1-9-5-10(2)20(18-9)14-17-15-8-19(14)16-7-11-3-4-12(21)13(22)6-11/h3-8,21-22H,1-2H3/b16-7-
InChIKeyWZMURQXDKHUXIU-APSNUPSMSA-N
MW298.31 g/mol
LogP1.37
Rot. Bonds3

About 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol

4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol (PubChem CID 136720854) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
PubChem CID136720854
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
SMILESCc1cc(C)n(-c2nncn2/N=C\c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H14N6O2/c1-9-5-10(2)20(18-9)14-17-15-8-19(14)16-7-11-3-4-12(21)13(22)6-11/h3-8,21-22H,1-2H3/b16-7-
InChIKeyWZMURQXDKHUXIU-APSNUPSMSA-N
XLogP1.37
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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-1,3-diol
CID 136720855
4-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135699733
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-propoxyphenyl)methanimine
CID 9245112
2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
CID 136720853
(Z)-1-(2-chlorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 5373853
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-propoxyphenyl)methanimine
CID 9244953
(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-[2-(trifluoromethyl)phenyl]methanimine
CID 9244571
(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244521

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol (CID 136720854) is 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol is Cc1cc(C)n(-c2nncn2/N=C\c2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is WZMURQXDKHUXIU-APSNUPSMSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-9-5-10(2)20(18-9)14-17-15-8-19(14)16-7-11-3-4-12(21)13(22)6-11/h3-8,21-22H,1-2H3/b16-7-.
What are the key properties of 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol?
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 298.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 136720854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).