3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid

C14H16FN3O3 — CID 175864120

IUPAC3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid
SMILESCCc1cc(-c2n[nH]c(CCOC)n2)cc(C(=O)O)c1F
InChIInChI=1S/C14H16FN3O3/c1-3-8-6-9(7-10(12(8)15)14(19)20)13-16-11(17-18-13)4-5-21-2/h6-7H,3-5H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyBZNVKELUZMNIOL-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.06
Rot. Bonds6

About 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid

3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 175864120) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid
PubChem CID175864120
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid
SMILESCCc1cc(-c2n[nH]c(CCOC)n2)cc(C(=O)O)c1F
InChIInChI=1S/C14H16FN3O3/c1-3-8-6-9(7-10(12(8)15)14(19)20)13-16-11(17-18-13)4-5-21-2/h6-7H,3-5H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyBZNVKELUZMNIOL-UHFFFAOYSA-N
XLogP2.06
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid (CID 175864120) is 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid is CCc1cc(-c2n[nH]c(CCOC)n2)cc(C(=O)O)c1F.
What is the InChIKey of 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is BZNVKELUZMNIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-3-8-6-9(7-10(12(8)15)14(19)20)13-16-11(17-18-13)4-5-21-2/h6-7H,3-5H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid?
3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 175864120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).