2-[4-(fluoromethyl)triazol-1-yl]acetic acid

C5H6FN3O2 — CID 77299459

IUPAC2-[4-(fluoromethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CF)nn1
InChIInChI=1S/C5H6FN3O2/c6-1-4-2-9(8-7-4)3-5(10)11/h2H,1,3H2,(H,10,11)
InChIKeyQEXWPNJQCUBLFG-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.17
Rot. Bonds3

About 2-[4-(fluoromethyl)triazol-1-yl]acetic acid

2-[4-(fluoromethyl)triazol-1-yl]acetic acid (PubChem CID 77299459) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(fluoromethyl)triazol-1-yl]acetic acid
PubChem CID77299459
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name2-[4-(fluoromethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CF)nn1
InChIInChI=1S/C5H6FN3O2/c6-1-4-2-9(8-7-4)3-5(10)11/h2H,1,3H2,(H,10,11)
InChIKeyQEXWPNJQCUBLFG-UHFFFAOYSA-N
XLogP-0.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(fluoromethyl)triazol-1-yl]acetic acid (CID 77299459) is 2-[4-(fluoromethyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(fluoromethyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(fluoromethyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(CF)nn1.
What is the InChIKey of 2-[4-(fluoromethyl)triazol-1-yl]acetic acid?
The InChIKey is QEXWPNJQCUBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c6-1-4-2-9(8-7-4)3-5(10)11/h2H,1,3H2,(H,10,11).
What are the key properties of 2-[4-(fluoromethyl)triazol-1-yl]acetic acid?
2-[4-(fluoromethyl)triazol-1-yl]acetic acid has a molecular weight of 159.12 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 77299459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).