4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol

C9H10N6O2 — CID 135421671

IUPAC4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESNn1cnnc1N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C9H10N6O2/c10-15-5-12-14-9(15)13-11-4-6-1-2-7(16)3-8(6)17/h1-5,16-17H,10H2,(H,13,14)/b11-4+
InChIKeyRSSORKJDMONSSX-NYYWCZLTSA-N
MW234.22 g/mol
LogP-0.15
Rot. Bonds3

About 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135421671) has the molecular formula C9H10N6O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135421671
Molecular FormulaC9H10N6O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESNn1cnnc1N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C9H10N6O2/c10-15-5-12-14-9(15)13-11-4-6-1-2-7(16)3-8(6)17/h1-5,16-17H,10H2,(H,13,14)/b11-4+
InChIKeyRSSORKJDMONSSX-NYYWCZLTSA-N
XLogP-0.15
TPSA121.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
N'-[(1E)-(2,4-dihydroxyphenyl)methylene]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135433181
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
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-[(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
2-{[(1H-1,2,4-triazol-5-yl)imino]methyl}phenol
CID 246394
(E)-2-(((1H-1,2,4-triazol-3-yl)imino)methyl)-6-allylphenol
CID 135449552
2-[(E)-1,2,4-triazol-4-yliminomethyl]benzene-1,3,5-triol
CID 137169173

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135421671) is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol is Nn1cnnc1N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is RSSORKJDMONSSX-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H10N6O2/c10-15-5-12-14-9(15)13-11-4-6-1-2-7(16)3-8(6)17/h1-5,16-17H,10H2,(H,13,14)/b11-4+.
What are the key properties of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 234.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135421671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).