3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid

C17H13N3O3 — CID 94937809

IUPAC3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
SMILESO=Cc1nnn(-c2cccc(C(=O)O)c2)c1Cc1ccccc1
InChIInChI=1S/C17H13N3O3/c21-11-15-16(9-12-5-2-1-3-6-12)20(19-18-15)14-8-4-7-13(10-14)17(22)23/h1-8,10-11H,9H2,(H,22,23)
InChIKeyYOTHGBSQDGKCNO-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.37
Rot. Bonds5

About 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid

3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid (PubChem CID 94937809) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
PubChem CID94937809
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
SMILESO=Cc1nnn(-c2cccc(C(=O)O)c2)c1Cc1ccccc1
InChIInChI=1S/C17H13N3O3/c21-11-15-16(9-12-5-2-1-3-6-12)20(19-18-15)14-8-4-7-13(10-14)17(22)23/h1-8,10-11H,9H2,(H,22,23)
InChIKeyYOTHGBSQDGKCNO-UHFFFAOYSA-N
XLogP2.37
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.37
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 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid (CID 94937809) is 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid is O=Cc1nnn(-c2cccc(C(=O)O)c2)c1Cc1ccccc1.
What is the InChIKey of 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid?
The InChIKey is YOTHGBSQDGKCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-11-15-16(9-12-5-2-1-3-6-12)20(19-18-15)14-8-4-7-13(10-14)17(22)23/h1-8,10-11H,9H2,(H,22,23).
What are the key properties of 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid?
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 94937809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).