2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid

C11H10FN3O2 — CID 20565733

IUPAC2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid
SMILESCCc1nncn1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H10FN3O2/c1-2-10-14-13-6-15(10)9-4-3-7(12)5-8(9)11(16)17/h3-6H,2H2,1H3,(H,16,17)
InChIKeyYSOHGKAMOXIRKI-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.67
Rot. Bonds3

About 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid

2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid (PubChem CID 20565733) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid
PubChem CID20565733
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid
SMILESCCc1nncn1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H10FN3O2/c1-2-10-14-13-6-15(10)9-4-3-7(12)5-8(9)11(16)17/h3-6H,2H2,1H3,(H,16,17)
InChIKeyYSOHGKAMOXIRKI-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid (CID 20565733) is 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid is CCc1nncn1-c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid?
The InChIKey is YSOHGKAMOXIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-10-14-13-6-15(10)9-4-3-7(12)5-8(9)11(16)17/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid?
2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,2,4-triazol-4-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 20565733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).