4-(4-formyltriazol-1-yl)benzoic acid

C10H7N3O3 — CID 87756439

IUPAC4-(4-formyltriazol-1-yl)benzoic acid
SMILESO=Cc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C10H7N3O3/c14-6-8-5-13(12-11-8)9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16)
InChIKeyJOBPMNAIVGPJFM-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.78
Rot. Bonds3

About 4-(4-formyltriazol-1-yl)benzoic acid

4-(4-formyltriazol-1-yl)benzoic acid (PubChem CID 87756439) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-(4-formyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-formyltriazol-1-yl)benzoic acid
PubChem CID87756439
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name4-(4-formyltriazol-1-yl)benzoic acid
SMILESO=Cc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C10H7N3O3/c14-6-8-5-13(12-11-8)9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16)
InChIKeyJOBPMNAIVGPJFM-UHFFFAOYSA-N
XLogP0.78
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-formyltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-formyltriazol-1-yl)benzoic acid (CID 87756439) is 4-(4-formyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-formyltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-formyltriazol-1-yl)benzoic acid is O=Cc1cn(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-(4-formyltriazol-1-yl)benzoic acid?
The InChIKey is JOBPMNAIVGPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c14-6-8-5-13(12-11-8)9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16).
What are the key properties of 4-(4-formyltriazol-1-yl)benzoic acid?
4-(4-formyltriazol-1-yl)benzoic acid has a molecular weight of 217.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 87756439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).