4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol

C9H8N4O2 — CID 135699033

IUPAC4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/c2ncn[nH]2)cc1O
InChIInChI=1S/C9H8N4O2/c14-7-2-1-6(3-8(7)15)4-10-9-11-5-12-13-9/h1-5,14-15H,(H,11,12,13)/b10-4+
InChIKeyFZMLZZCOUSWBFV-ONNFQVAWSA-N
MW204.19 g/mol
LogP0.97
Rot. Bonds2

About 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol

4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol (PubChem CID 135699033) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol
PubChem CID135699033
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/c2ncn[nH]2)cc1O
InChIInChI=1S/C9H8N4O2/c14-7-2-1-6(3-8(7)15)4-10-9-11-5-12-13-9/h1-5,14-15H,(H,11,12,13)/b10-4+
InChIKeyFZMLZZCOUSWBFV-ONNFQVAWSA-N
XLogP0.97
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(Z)-1-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 5391184
4-methyl-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 3638940
4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol
CID 3473364
1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 6612362
4-[(3,4-dichlorophenyl)iminomethyl]benzene-1,2-diol
CID 681130
1-(2-fluorophenyl)-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 71819884
1-[(4-chlorophenyl)methylidene]-2-(1H-1,2,4-triazol-5-yl)guanidine
CID 131856449
4-[(5-amino-1,2,4-thiadiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135779483
2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
CID 676702
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-methylguanidine
CID 166950262
4-[(2,5-dimethylphenyl)iminomethyl]benzene-1,2-diol
CID 780515
4-[(E)-(dimethylhydrazinylidene)methyl]benzene-1,2-diol
CID 136786732

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol (CID 135699033) is 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol is Oc1ccc(/C=N/c2ncn[nH]2)cc1O.
What is the InChIKey of 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol?
The InChIKey is FZMLZZCOUSWBFV-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-7-2-1-6(3-8(7)15)4-10-9-11-5-12-13-9/h1-5,14-15H,(H,11,12,13)/b10-4+.
What are the key properties of 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol?
4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol has a molecular weight of 204.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135699033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).