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

C9H8N4O — CID 135478834

IUPAC2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1ccccc1/C=N/n1cnnc1
InChIInChI=1S/C9H8N4O/c14-9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-7,14H/b12-5+
InChIKeyGKPHOGZVUNCBKS-LFYBBSHMSA-N
MW188.19 g/mol
LogP0.87
Rot. Bonds2

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

2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135478834) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135478834
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1ccccc1/C=N/n1cnnc1
InChIInChI=1S/C9H8N4O/c14-9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-7,14H/b12-5+
InChIKeyGKPHOGZVUNCBKS-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': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
2,6-ditert-butyl-4-[(1H-1,2,4-triazol-1-ylimino)methyl]phenol
CID 135719976
4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenol
CID 135400472
2-[(4H-1,2,4-triazol-4-ylamino)methyl]phenol
CID 661455
2-[(E)-[2-(4-Amino-5-methyl-4H-1,2,4-triazol-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439758
2-(prop-2-en-1-yl)-6-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135449590
4H-1,2,4-Triazol-4-amine, N-[(2-methoxyphenyl)methylene]-
CID 5337603
4-[(E)-(1H-1,2,4-triazol-1-ylimino)methyl]benzene-1,2-diol
CID 135684986
2-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}phenol
CID 135504325
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135478834) is 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is Oc1ccccc1/C=N/n1cnnc1.
What is the InChIKey of 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is GKPHOGZVUNCBKS-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H8N4O/c14-9-4-2-1-3-8(9)5-12-13-6-10-11-7-13/h1-7,14H/b12-5+.
What are the key properties of 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2-[(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 2-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135478834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).