2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid

C9H13F2N3O2 — CID 84696446

IUPAC2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CCC(C)(F)F
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16)7-12-5-13-14(7)4-3-9(2,10)11/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyHJLZXCJMFFARSK-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.51
Rot. Bonds5

About 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid

2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84696446) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84696446
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CCC(C)(F)F
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16)7-12-5-13-14(7)4-3-9(2,10)11/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyHJLZXCJMFFARSK-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660872
2-(3,3-difluorobutyl)-1,2,4-triazole-3-carbonitrile
CID 84660443
2-(2,2-difluoropropyl)-1,2,4-triazole-3-carboxylic acid
CID 84662994
2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid
CID 83849784
tert-butyl N-[(1R)-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 169107885
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 79472097
1-(3,3-difluoropropyl)-5-propan-2-yl-1,2,4-triazole
CID 166500003
2-methyl-2-morpholin-4-yl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 122570314
N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 125439875
N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 125439874
3-fluoro-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 125441790
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
CID 107773596

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84696446) is 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C(=O)O)c1ncnn1CCC(C)(F)F.
What is the InChIKey of 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is HJLZXCJMFFARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-6(8(15)16)7-12-5-13-14(7)4-3-9(2,10)11/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid?
2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluorobutyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84696446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).