2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid

C5H5F2N3O2 — CID 130603022

IUPAC2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid
SMILESCn1cc(C(F)(F)C(=O)O)nn1
InChIInChI=1S/C5H5F2N3O2/c1-10-2-3(8-9-10)5(6,7)4(11)12/h2H,1H3,(H,11,12)
InChIKeyYQHJANLQGUNASI-UHFFFAOYSA-N
MW177.11 g/mol
LogP-0.01
Rot. Bonds2

About 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid

2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid (PubChem CID 130603022) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid
PubChem CID130603022
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid
SMILESCn1cc(C(F)(F)C(=O)O)nn1
InChIInChI=1S/C5H5F2N3O2/c1-10-2-3(8-9-10)5(6,7)4(11)12/h2H,1H3,(H,11,12)
InChIKeyYQHJANLQGUNASI-UHFFFAOYSA-N
XLogP-0.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid (CID 130603022) is 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid is Cn1cc(C(F)(F)C(=O)O)nn1.
What is the InChIKey of 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid?
The InChIKey is YQHJANLQGUNASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-10-2-3(8-9-10)5(6,7)4(11)12/h2H,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid?
2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid has a molecular weight of 177.11 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid is sourced from PubChem (CID 130603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).