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

C8H11F2N3O2 — CID 84684352

IUPAC2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CC(C)(F)F
InChIInChI=1S/C8H11F2N3O2/c1-5(7(14)15)6-11-4-12-13(6)3-8(2,9)10/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyXURKLSADSVHIDU-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.12
Rot. Bonds4

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

2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84684352) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84684352
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CC(C)(F)F
InChIInChI=1S/C8H11F2N3O2/c1-5(7(14)15)6-11-4-12-13(6)3-8(2,9)10/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyXURKLSADSVHIDU-UHFFFAOYSA-N
XLogP1.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
CID 1096336
2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720548
3-(1,1-Dimethylethyl)-1-methyl-1H-1,2,4-triazole-5-acetic acid
CID 62722148
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid hydrochloride
CID 132372528
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
3-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
CID 84035515
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid
CID 62696238
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63072713
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-one
CID 65603563
1,1,1-Trifluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 65606178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84684352) is 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C(=O)O)c1ncnn1CC(C)(F)F.
What is the InChIKey of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is XURKLSADSVHIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-5(7(14)15)6-11-4-12-13(6)3-8(2,9)10/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 219.19 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84684352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).