1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid

C17H14FN3O2 — CID 94940430

IUPAC1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
SMILESCCc1ccccc1-n1nnc(C(=O)O)c1-c1ccccc1F
InChIInChI=1S/C17H14FN3O2/c1-2-11-7-3-6-10-14(11)21-16(15(17(22)23)19-20-21)12-8-4-5-9-13(12)18/h3-10H,2H2,1H3,(H,22,23)
InChIKeyYJCVYPQYEJUADJ-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.33
Rot. Bonds4

About 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid

1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 94940430) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
PubChem CID94940430
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
SMILESCCc1ccccc1-n1nnc(C(=O)O)c1-c1ccccc1F
InChIInChI=1S/C17H14FN3O2/c1-2-11-7-3-6-10-14(11)21-16(15(17(22)23)19-20-21)12-8-4-5-9-13(12)18/h3-10H,2H2,1H3,(H,22,23)
InChIKeyYJCVYPQYEJUADJ-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221246
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
1-(3-fluoro-2-methylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 53331236
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 94940478
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
[1,5-bis(2-fluorophenyl)triazol-4-yl]methanamine
CID 82196565
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid (CID 94940430) is 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid is CCc1ccccc1-n1nnc(C(=O)O)c1-c1ccccc1F.
What is the InChIKey of 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is YJCVYPQYEJUADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-2-11-7-3-6-10-14(11)21-16(15(17(22)23)19-20-21)12-8-4-5-9-13(12)18/h3-10H,2H2,1H3,(H,22,23).
What are the key properties of 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid?
1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).