3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid

C11H10FN3O2 — CID 164526906

IUPAC3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
SMILESCCn1nncc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H10FN3O2/c1-2-15-10(6-13-14-15)7-3-8(11(16)17)5-9(12)4-7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLCSTTYFFHHAZLP-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.80
Rot. Bonds3

About 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid

3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid (PubChem CID 164526906) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
PubChem CID164526906
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
SMILESCCn1nncc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H10FN3O2/c1-2-15-10(6-13-14-15)7-3-8(11(16)17)5-9(12)4-7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyLCSTTYFFHHAZLP-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
CID 164527758
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864
3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
CID 164526916
3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
CID 164527031
methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
CID 103186582
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
3-(1,4-diethylpyrazol-3-yl)-5-fluorobenzoic acid
CID 164527581
5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
3-(4-ethyl-3-pyridinyl)-5-fluorobenzoic acid
CID 164527790
methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 164527122
1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one
CID 126974247
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid (CID 164526906) is 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid is CCn1nncc1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid?
The InChIKey is LCSTTYFFHHAZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-2-15-10(6-13-14-15)7-3-8(11(16)17)5-9(12)4-7/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid?
3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 164526906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).