2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid

C12H12FN3O3 — CID 20565737

IUPAC2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESCCOCc1nncn1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H12FN3O3/c1-2-19-6-11-15-14-7-16(11)10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyKWSVHYVFCUHLCS-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.64
Rot. Bonds5

About 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid

2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (PubChem CID 20565737) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
PubChem CID20565737
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESCCOCc1nncn1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H12FN3O3/c1-2-19-6-11-15-14-7-16(11)10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18)
InChIKeyKWSVHYVFCUHLCS-UHFFFAOYSA-N
XLogP1.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (CID 20565737) is 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is CCOCc1nncn1-c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The InChIKey is KWSVHYVFCUHLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-2-19-6-11-15-14-7-16(11)10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethoxymethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 20565737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).