5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C12H8F3N3O4 — CID 1473271

IUPAC5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3O4/c13-12(14,15)6-2-1-3-7(4-6)18-8(5-9(19)20)10(11(21)22)16-17-18/h1-4H,5H2,(H,19,20)(H,21,22)
InChIKeyGPGRCMSLXSSBFS-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.61
Rot. Bonds4

About 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 1473271) has the molecular formula C12H8F3N3O4 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID1473271
Molecular FormulaC12H8F3N3O4
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC Name5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3O4/c13-12(14,15)6-2-1-3-7(4-6)18-8(5-9(19)20)10(11(21)22)16-17-18/h1-4H,5H2,(H,19,20)(H,21,22)
InChIKeyGPGRCMSLXSSBFS-UHFFFAOYSA-N
XLogP1.61
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 1473271) is 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is O=C(O)Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is GPGRCMSLXSSBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4/c13-12(14,15)6-2-1-3-7(4-6)18-8(5-9(19)20)10(11(21)22)16-17-18/h1-4H,5H2,(H,19,20)(H,21,22).
What are the key properties of 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 315.21 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 1473271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).