2-(2H-triazol-4-yl)benzaldehyde

C9H7N3O — CID 23332019

IUPAC2-(2H-triazol-4-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1cn[nH]n1
InChIInChI=1S/C9H7N3O/c13-6-7-3-1-2-4-8(7)9-5-10-12-11-9/h1-6H,(H,10,11,12)
InChIKeyNBGSUCHTOAMZQL-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.28
Rot. Bonds2

About 2-(2H-triazol-4-yl)benzaldehyde

2-(2H-triazol-4-yl)benzaldehyde (PubChem CID 23332019) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)benzaldehyde
PubChem CID23332019
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name2-(2H-triazol-4-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1cn[nH]n1
InChIInChI=1S/C9H7N3O/c13-6-7-3-1-2-4-8(7)9-5-10-12-11-9/h1-6H,(H,10,11,12)
InChIKeyNBGSUCHTOAMZQL-UHFFFAOYSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)benzaldehyde?
The IUPAC name of 2-(2H-triazol-4-yl)benzaldehyde (CID 23332019) is 2-(2H-triazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-(2H-triazol-4-yl)benzaldehyde?
The canonical SMILES for 2-(2H-triazol-4-yl)benzaldehyde is O=Cc1ccccc1-c1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)benzaldehyde?
The InChIKey is NBGSUCHTOAMZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-6-7-3-1-2-4-8(7)9-5-10-12-11-9/h1-6H,(H,10,11,12).
What are the key properties of 2-(2H-triazol-4-yl)benzaldehyde?
2-(2H-triazol-4-yl)benzaldehyde has a molecular weight of 173.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)benzaldehyde is sourced from PubChem (CID 23332019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).