2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol

C9H8N4O3 — CID 137169173

IUPAC2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol
SMILESOc1cc(O)c(/C=N/n2cnnc2)c(O)c1
InChIInChI=1S/C9H8N4O3/c14-6-1-8(15)7(9(16)2-6)3-12-13-4-10-11-5-13/h1-5,14-16H/b12-3+
InChIKeyYWUGIECTJRTXKA-KGVSQERTSA-N
MW220.19 g/mol
LogP0.28
Rot. Bonds2

About 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol

2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol (PubChem CID 137169173) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol
PubChem CID137169173
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol
SMILESOc1cc(O)c(/C=N/n2cnnc2)c(O)c1
InChIInChI=1S/C9H8N4O3/c14-6-1-8(15)7(9(16)2-6)3-12-13-4-10-11-5-13/h1-5,14-16H/b12-3+
InChIKeyYWUGIECTJRTXKA-KGVSQERTSA-N
XLogP0.28
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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
2,6-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
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)-(2,4-dimethoxyphenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5331185
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 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol (CID 137169173) is 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol is Oc1cc(O)c(/C=N/n2cnnc2)c(O)c1.
What is the InChIKey of 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol?
The InChIKey is YWUGIECTJRTXKA-KGVSQERTSA-N. The full InChI is InChI=1S/C9H8N4O3/c14-6-1-8(15)7(9(16)2-6)3-12-13-4-10-11-5-13/h1-5,14-16H/b12-3+.
What are the key properties of 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol?
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol has a molecular weight of 220.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol is sourced from PubChem (CID 137169173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).