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

C9H8N4O — CID 5332320

IUPAC3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1cccc(/C=N/n2cnnc2)c1
InChIInChI=1S/C9H8N4O/c14-9-3-1-2-8(4-9)5-12-13-6-10-11-7-13/h1-7,14H/b12-5+
InChIKeyVQKBHLPSAZGWEG-LFYBBSHMSA-N
MW188.19 g/mol
LogP0.87
Rot. Bonds2

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

3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 5332320) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID5332320
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1cccc(/C=N/n2cnnc2)c1
InChIInChI=1S/C9H8N4O/c14-9-3-1-2-8(4-9)5-12-13-6-10-11-7-13/h1-7,14H/b12-5+
InChIKeyVQKBHLPSAZGWEG-LFYBBSHMSA-N
XLogP0.87
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
1-((4H-1,2,4-Triazol-4-ylimino)methyl)-2-naphthol
CID 135449594
2,6-di-tert-butyl-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135512345
2,6-ditert-butyl-4-[(1H-1,2,4-triazol-1-ylimino)methyl]phenol
CID 135719976
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-(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
N-[(E)-(3-phenoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 6858991
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzene-1,3-diol
CID 135400284

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 5332320) is 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is Oc1cccc(/C=N/n2cnnc2)c1.
What is the InChIKey of 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is VQKBHLPSAZGWEG-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H8N4O/c14-9-3-1-2-8(4-9)5-12-13-6-10-11-7-13/h1-7,14H/b12-5+.
What are the key properties of 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 188.19 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 5332320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).