5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C10H7F3N4O2 — CID 97058265

IUPAC5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESNc1nn(-c2ccccc2C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H7F3N4O2/c11-10(12,13)5-3-1-2-4-6(5)17-15-7(9(18)19)8(14)16-17/h1-4H,(H2,14,16)(H,18,19)
InChIKeyAFZAXJBKEBEDCQ-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.57
Rot. Bonds2

About 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 97058265) has the molecular formula C10H7F3N4O2 and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID97058265
Molecular FormulaC10H7F3N4O2
Molecular Weight272.19 g/mol
Exact Mass272.05
IUPAC Name5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESNc1nn(-c2ccccc2C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H7F3N4O2/c11-10(12,13)5-3-1-2-4-6(5)17-15-7(9(18)19)8(14)16-17/h1-4H,(H2,14,16)(H,18,19)
InChIKeyAFZAXJBKEBEDCQ-UHFFFAOYSA-N
XLogP1.57
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 97058265) is 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is Nc1nn(-c2ccccc2C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is AFZAXJBKEBEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2/c11-10(12,13)5-3-1-2-4-6(5)17-15-7(9(18)19)8(14)16-17/h1-4H,(H2,14,16)(H,18,19).
What are the key properties of 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 272.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 97058265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).