3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde

C9H7N3O2 — CID 136966050

IUPAC3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde
SMILESO=Cc1cccc(-c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C9H7N3O2/c13-5-6-2-1-3-7(4-6)8-10-9(14)12-11-8/h1-5H,(H2,10,11,12,14)
InChIKeyBDBIIYFTCNEOCT-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.58
Rot. Bonds2

About 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde

3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde (PubChem CID 136966050) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde
PubChem CID136966050
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde
SMILESO=Cc1cccc(-c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C9H7N3O2/c13-5-6-2-1-3-7(4-6)8-10-9(14)12-11-8/h1-5H,(H2,10,11,12,14)
InChIKeyBDBIIYFTCNEOCT-UHFFFAOYSA-N
XLogP0.58
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde?
The IUPAC name of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde (CID 136966050) is 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde.
What is the SMILES notation for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde?
The canonical SMILES for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde is O=Cc1cccc(-c2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde?
The InChIKey is BDBIIYFTCNEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-5-6-2-1-3-7(4-6)8-10-9(14)12-11-8/h1-5H,(H2,10,11,12,14).
What are the key properties of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde?
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde has a molecular weight of 189.17 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzaldehyde is sourced from PubChem (CID 136966050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).