3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid

C9H13F2N3O2 — CID 84696445

IUPAC3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ncnn1CC(C)(F)F)C(=O)O
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16)3-7-12-5-13-14(7)4-9(2,10)11/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyJZUQSJOZFJSXMO-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.20
Rot. Bonds5

About 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid

3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid (PubChem CID 84696445) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
PubChem CID84696445
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ncnn1CC(C)(F)F)C(=O)O
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16)3-7-12-5-13-14(7)4-9(2,10)11/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyJZUQSJOZFJSXMO-UHFFFAOYSA-N
XLogP1.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65602428
1-[(2-Propyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65611881
1-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65611882
2-Amino-3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 65615217
2-Amino-3,3,3-trifluoro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propanoic acid
CID 65620381
2-Amino-3,3,3-trifluoro-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 65620382
2-Amino-3,3,3-trifluoro-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 65622626
2-Amino-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 65622627
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 65701433
2-Methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 80541367
2-Methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 80541591

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid (CID 84696445) is 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid is CC(Cc1ncnn1CC(C)(F)F)C(=O)O.
What is the InChIKey of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
The InChIKey is JZUQSJOZFJSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-6(8(15)16)3-7-12-5-13-14(7)4-9(2,10)11/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84696445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).