4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid

C13H10F3N3O4 — CID 162414875

IUPAC4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10F3N3O4/c1-2-23-12(22)9-10(13(14,15)16)17-18-19(9)8-5-3-7(4-6-8)11(20)21/h3-6H,2H2,1H3,(H,20,21)
InChIKeyZXLUHTPKEWSMJA-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.16
Rot. Bonds4

About 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid

4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid (PubChem CID 162414875) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
PubChem CID162414875
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Name4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H10F3N3O4/c1-2-23-12(22)9-10(13(14,15)16)17-18-19(9)8-5-3-7(4-6-8)11(20)21/h3-6H,2H2,1H3,(H,20,21)
InChIKeyZXLUHTPKEWSMJA-UHFFFAOYSA-N
XLogP2.16
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 162414876
3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629458
ethyl 3-methylphosphanyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 155020220
4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
CID 175679347
ethyl 3-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 165140559
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate
CID 167438832
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 57337677
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid (CID 162414875) is 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid is CCOC(=O)c1c(C(F)(F)F)nnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid?
The InChIKey is ZXLUHTPKEWSMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c1-2-23-12(22)9-10(13(14,15)16)17-18-19(9)8-5-3-7(4-6-8)11(20)21/h3-6H,2H2,1H3,(H,20,21).
What are the key properties of 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid?
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid has a molecular weight of 329.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 162414875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).