1-(4-hydroxyphenyl)triazole-4-carbaldehyde

C9H7N3O2 — CID 84661862

IUPAC1-(4-hydroxyphenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(O)cc2)nn1
InChIInChI=1S/C9H7N3O2/c13-6-7-5-12(11-10-7)8-1-3-9(14)4-2-8/h1-6,14H
InChIKeyRPKPVJSNXSZTPK-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.79
Rot. Bonds2

About 1-(4-hydroxyphenyl)triazole-4-carbaldehyde

1-(4-hydroxyphenyl)triazole-4-carbaldehyde (PubChem CID 84661862) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)triazole-4-carbaldehyde
PubChem CID84661862
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name1-(4-hydroxyphenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(O)cc2)nn1
InChIInChI=1S/C9H7N3O2/c13-6-7-5-12(11-10-7)8-1-3-9(14)4-2-8/h1-6,14H
InChIKeyRPKPVJSNXSZTPK-UHFFFAOYSA-N
XLogP0.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(4-hydroxyphenyl)triazole-4-carbaldehyde (CID 84661862) is 1-(4-hydroxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-hydroxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(4-hydroxyphenyl)triazole-4-carbaldehyde is O=Cc1cn(-c2ccc(O)cc2)nn1.
What is the InChIKey of 1-(4-hydroxyphenyl)triazole-4-carbaldehyde?
The InChIKey is RPKPVJSNXSZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-6-7-5-12(11-10-7)8-1-3-9(14)4-2-8/h1-6,14H.
What are the key properties of 1-(4-hydroxyphenyl)triazole-4-carbaldehyde?
1-(4-hydroxyphenyl)triazole-4-carbaldehyde has a molecular weight of 189.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 84661862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).