3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid

C16H10FN3O3 — CID 94937799

IUPAC3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
SMILESO=Cc1nnn(-c2cccc(C(=O)O)c2)c1-c1cccc(F)c1
InChIInChI=1S/C16H10FN3O3/c17-12-5-1-3-10(7-12)15-14(9-21)18-19-20(15)13-6-2-4-11(8-13)16(22)23/h1-9H,(H,22,23)
InChIKeyORRCEBIZCBYUMQ-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.58
Rot. Bonds4

About 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid

3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid (PubChem CID 94937799) has the molecular formula C16H10FN3O3 and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
PubChem CID94937799
Molecular FormulaC16H10FN3O3
Molecular Weight311.27 g/mol
Exact Mass311.07
IUPAC Name3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
SMILESO=Cc1nnn(-c2cccc(C(=O)O)c2)c1-c1cccc(F)c1
InChIInChI=1S/C16H10FN3O3/c17-12-5-1-3-10(7-12)15-14(9-21)18-19-20(15)13-6-2-4-11(8-13)16(22)23/h1-9H,(H,22,23)
InChIKeyORRCEBIZCBYUMQ-UHFFFAOYSA-N
XLogP2.58
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
CID 94938925
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
CID 82199993
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid (CID 94937799) is 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid is O=Cc1nnn(-c2cccc(C(=O)O)c2)c1-c1cccc(F)c1.
What is the InChIKey of 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid?
The InChIKey is ORRCEBIZCBYUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3/c17-12-5-1-3-10(7-12)15-14(9-21)18-19-20(15)13-6-2-4-11(8-13)16(22)23/h1-9H,(H,22,23).
What are the key properties of 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid?
3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid has a molecular weight of 311.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid is sourced from PubChem (CID 94937799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).