4-(1,2,4-triazol-1-yl)benzaldehyde

C9H7N3O — CID 2776488

IUPAC4-(1,2,4-triazol-1-yl)benzaldehyde
SMILESO=Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
InChIKeyTVEJNWMWDIXPAX-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.08
Rot. Bonds2

About 4-(1,2,4-triazol-1-yl)benzaldehyde

4-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 2776488) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)benzaldehyde
PubChem CID2776488
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name4-(1,2,4-triazol-1-yl)benzaldehyde
SMILESO=Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
InChIKeyTVEJNWMWDIXPAX-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 4-(1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 4-(1,2,4-triazol-1-yl)benzaldehyde (CID 2776488) is 4-(1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)benzaldehyde is O=Cc1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is TVEJNWMWDIXPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H.
What are the key properties of 4-(1,2,4-triazol-1-yl)benzaldehyde?
4-(1,2,4-triazol-1-yl)benzaldehyde 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 4-(1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 2776488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).