3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid

C7H9F2N3O2 — CID 165463789

IUPAC3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid
SMILESCCn1ncnc1CC(F)(F)C(=O)O
InChIInChI=1S/C7H9F2N3O2/c1-2-12-5(10-4-11-12)3-7(8,9)6(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyLFDLMJDHUBXQPJ-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.56
Rot. Bonds4

About 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid

3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid (PubChem CID 165463789) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid
PubChem CID165463789
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid
SMILESCCn1ncnc1CC(F)(F)C(=O)O
InChIInChI=1S/C7H9F2N3O2/c1-2-12-5(10-4-11-12)3-7(8,9)6(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyLFDLMJDHUBXQPJ-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid (CID 165463789) is 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid is CCn1ncnc1CC(F)(F)C(=O)O.
What is the InChIKey of 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
The InChIKey is LFDLMJDHUBXQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-2-12-5(10-4-11-12)3-7(8,9)6(13)14/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid has a molecular weight of 205.16 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 165463789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).