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

C9H7N3O — CID 3536446

IUPAC2-(1,2,4-triazol-1-yl)benzaldehyde
SMILESO=Cc1ccccc1-n1cncn1
InChIInChI=1S/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H
InChIKeyIUOWYKORVDKYFG-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.08
Rot. Bonds2

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

2-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 3536446) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)benzaldehyde
PubChem CID3536446
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name2-(1,2,4-triazol-1-yl)benzaldehyde
SMILESO=Cc1ccccc1-n1cncn1
InChIInChI=1S/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H
InChIKeyIUOWYKORVDKYFG-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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Related Compounds

4-(1H-1,2,4-triazol-1-yl)benzaldehyde
CID 2776488
2-(1H-1,2,4-triazol-1-yl)benzoic acid
CID 15712146
4H,5H-[1,2,4]triazolo[1,5-a]quinazolin-5-one
CID 136025241
Benzaldehyde, 4-(1H-tetrazol-1-YL)-
CID 55266152
1-[4-(1H-1,2,4-Triazol-1-yl)phenyl]ethan-1-one
CID 2560317
1-(4-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl)ethan-1-one
CID 20494937
3-methyl-4-(1H-1,2,4-triazol-1-yl)benzaldehyde
CID 54595859
2-methyl-4-(1H-1,2,4-triazol-1-yl)benzaldehyde
CID 62135769
3-(1H-1,2,3,4-tetrazol-1-yl)benzaldehyde
CID 87688987
3-(1,2,4-Triazol-4-yl)quinazolin-4-one
CID 13676800
4-Methylsulfanyl-[1,2,4]triazolo[1,5-a]quinazolin-5-one
CID 172439651
4-[(E)-prop-1-enyl]-[1,2,4]triazolo[1,5-a]quinazolin-5-one
CID 172444561

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of 2-(1,2,4-triazol-1-yl)benzaldehyde (CID 3536446) is 2-(1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)benzaldehyde is O=Cc1ccccc1-n1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is IUOWYKORVDKYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-7H.
What are the key properties of 2-(1,2,4-triazol-1-yl)benzaldehyde?
2-(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 2-(1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 3536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).