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

C11H7ClF3N3O2 — CID 43671515

IUPAC2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O2/c12-6-1-2-9(8(3-6)11(13,14)15)18-7(4-10(19)20)5-16-17-18/h1-3,5H,4H2,(H,19,20)
InChIKeyAEQGTJFFNMLQFB-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.57
Rot. Bonds3

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

2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid (PubChem CID 43671515) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
PubChem CID43671515
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O2/c12-6-1-2-9(8(3-6)11(13,14)15)18-7(4-10(19)20)5-16-17-18/h1-3,5H,4H2,(H,19,20)
InChIKeyAEQGTJFFNMLQFB-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid (CID 43671515) is 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid is O=C(O)Cc1cnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
The InChIKey is AEQGTJFFNMLQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c12-6-1-2-9(8(3-6)11(13,14)15)18-7(4-10(19)20)5-16-17-18/h1-3,5H,4H2,(H,19,20).
What are the key properties of 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid?
2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid has a molecular weight of 305.64 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 43671515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).