3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol

C9H8N4O2 — CID 135676064

IUPAC3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/n2cnnc2)c1O
InChIInChI=1S/C9H8N4O2/c14-8-3-1-2-7(9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+
InChIKeyDRVFYPMAWLYVKR-UUILKARUSA-N
MW204.19 g/mol
LogP0.57
Rot. Bonds2

About 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol

3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol (PubChem CID 135676064) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol
PubChem CID135676064
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/n2cnnc2)c1O
InChIInChI=1S/C9H8N4O2/c14-8-3-1-2-7(9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+
InChIKeyDRVFYPMAWLYVKR-UUILKARUSA-N
XLogP0.57
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenol
CID 135400472
2-ethoxy-6-(prop-2-en-1-yl)-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449195
2-(prop-2-en-1-yl)-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449590
4-[(E)-(1H-1,2,4-triazol-1-ylimino)methyl]benzene-1,2-diol
CID 135684986
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzene-1,3-diol
CID 135400284
4-(((4H-1,2,4-Triazol-4-yl)imino)methyl)benzene-1,2-diol
CID 135549934
4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2,3-triol
CID 136623047
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,4-diol
CID 139202207

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol (CID 135676064) is 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol is Oc1cccc(/C=N/n2cnnc2)c1O.
What is the InChIKey of 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
The InChIKey is DRVFYPMAWLYVKR-UUILKARUSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-8-3-1-2-7(9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+.
What are the key properties of 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol has a molecular weight of 204.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135676064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).