2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid

C11H8F3N3O2 — CID 43671483

IUPAC2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)8-3-1-2-4-9(8)17-7(5-10(18)19)6-15-16-17/h1-4,6H,5H2,(H,18,19)
InChIKeyYXMCCDMOSWRVIN-UHFFFAOYSA-N
MW271.20 g/mol
LogP1.91
Rot. Bonds3

About 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid

2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid (PubChem CID 43671483) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
PubChem CID43671483
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)8-3-1-2-4-9(8)17-7(5-10(18)19)6-15-16-17/h1-4,6H,5H2,(H,18,19)
InChIKeyYXMCCDMOSWRVIN-UHFFFAOYSA-N
XLogP1.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid (CID 43671483) is 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid is O=C(O)Cc1cnnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
The InChIKey is YXMCCDMOSWRVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)8-3-1-2-4-9(8)17-7(5-10(18)19)6-15-16-17/h1-4,6H,5H2,(H,18,19).
What are the key properties of 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid has a molecular weight of 271.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 43671483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).