1-phenyltriazole-4-carbaldehyde

C9H7N3O — CID 1478602

IUPAC1-phenyltriazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-7H
InChIKeyAQBWYVZHTYJMES-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.08
Rot. Bonds2

About 1-phenyltriazole-4-carbaldehyde

1-phenyltriazole-4-carbaldehyde (PubChem CID 1478602) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-phenyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-phenyltriazole-4-carbaldehyde
PubChem CID1478602
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name1-phenyltriazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-7H
InChIKeyAQBWYVZHTYJMES-UHFFFAOYSA-N
XLogP1.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyltriazole-4-carbaldehyde?
The IUPAC name of 1-phenyltriazole-4-carbaldehyde (CID 1478602) is 1-phenyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-phenyltriazole-4-carbaldehyde?
The canonical SMILES for 1-phenyltriazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyltriazole-4-carbaldehyde?
The InChIKey is AQBWYVZHTYJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-7H.
What are the key properties of 1-phenyltriazole-4-carbaldehyde?
1-phenyltriazole-4-carbaldehyde has a molecular weight of 173.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltriazole-4-carbaldehyde is sourced from PubChem (CID 1478602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).