2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid

C5H5F2N3O2 — CID 121485679

IUPAC2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(F)F)n1
InChIInChI=1S/C5H5F2N3O2/c6-4(7)5-8-2-10(9-5)1-3(11)12/h2,4H,1H2,(H,11,12)
InChIKeyLFJCBSQIQZRZBF-UHFFFAOYSA-N
MW177.11 g/mol
LogP0.30
Rot. Bonds3

About 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid

2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 121485679) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID121485679
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(F)F)n1
InChIInChI=1S/C5H5F2N3O2/c6-4(7)5-8-2-10(9-5)1-3(11)12/h2,4H,1H2,(H,11,12)
InChIKeyLFJCBSQIQZRZBF-UHFFFAOYSA-N
XLogP0.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid (CID 121485679) is 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1cnc(C(F)F)n1.
What is the InChIKey of 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is LFJCBSQIQZRZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c6-4(7)5-8-2-10(9-5)1-3(11)12/h2,4H,1H2,(H,11,12).
What are the key properties of 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 177.11 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 121485679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).