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

C9H8N4O2 — CID 135549934

IUPAC4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/n2cnnc2)cc1O
InChIInChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+
InChIKeyVOSPNINXHCOBPY-UUILKARUSA-N
MW204.19 g/mol
LogP0.57
Rot. Bonds2

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

4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol (PubChem CID 135549934) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol
PubChem CID135549934
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/n2cnnc2)cc1O
InChIInChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+
InChIKeyVOSPNINXHCOBPY-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_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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol (CID 135549934) is 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol is Oc1ccc(/C=N/n2cnnc2)cc1O.
What is the InChIKey of 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
The InChIKey is VOSPNINXHCOBPY-UUILKARUSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+.
What are the key properties of 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol?
4-[(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 4-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135549934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).