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

C9H7N3O — CID 57474703

IUPAC3-(1H-1,2,4-triazol-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C9H7N3O/c13-5-7-2-1-3-8(4-7)9-10-6-11-12-9/h1-6H,(H,10,11,12)
InChIKeyZBCRZAIFVSJVHJ-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.28
Rot. Bonds2

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

3-(1H-1,2,4-triazol-5-yl)benzaldehyde (PubChem CID 57474703) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)benzaldehyde
PubChem CID57474703
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name3-(1H-1,2,4-triazol-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C9H7N3O/c13-5-7-2-1-3-8(4-7)9-10-6-11-12-9/h1-6H,(H,10,11,12)
InChIKeyZBCRZAIFVSJVHJ-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 3-(1H-1,2,4-triazol-5-yl)benzaldehyde?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)benzaldehyde (CID 57474703) is 3-(1H-1,2,4-triazol-5-yl)benzaldehyde.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)benzaldehyde?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)benzaldehyde is O=Cc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)benzaldehyde?
The InChIKey is ZBCRZAIFVSJVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-5-7-2-1-3-8(4-7)9-10-6-11-12-9/h1-6H,(H,10,11,12).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)benzaldehyde?
3-(1H-1,2,4-triazol-5-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 3-(1H-1,2,4-triazol-5-yl)benzaldehyde is sourced from PubChem (CID 57474703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).