3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid

C7H9F2N3O2 — CID 165466807

IUPAC3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid
SMILESCc1nnc(CC(F)(F)C(=O)O)n1C
InChIInChI=1S/C7H9F2N3O2/c1-4-10-11-5(12(4)2)3-7(8,9)6(13)14/h3H2,1-2H3,(H,13,14)
InChIKeySDKZUKQURZRRGK-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.39
Rot. Bonds3

About 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid

3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid (PubChem CID 165466807) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid
PubChem CID165466807
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid
SMILESCc1nnc(CC(F)(F)C(=O)O)n1C
InChIInChI=1S/C7H9F2N3O2/c1-4-10-11-5(12(4)2)3-7(8,9)6(13)14/h3H2,1-2H3,(H,13,14)
InChIKeySDKZUKQURZRRGK-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid (CID 165466807) is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid is Cc1nnc(CC(F)(F)C(=O)O)n1C.
What is the InChIKey of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
The InChIKey is SDKZUKQURZRRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-4-10-11-5(12(4)2)3-7(8,9)6(13)14/h3H2,1-2H3,(H,13,14).
What are the key properties of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid?
3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid has a molecular weight of 205.16 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 165466807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).