3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid

C12H11F2N3O2 — CID 82487235

IUPAC3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)nc1-c1cc(F)ccc1F
InChIInChI=1S/C12H11F2N3O2/c1-17-12(8-6-7(13)2-3-9(8)14)15-10(16-17)4-5-11(18)19/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyXXLCOHSOVPTFEP-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.78
Rot. Bonds4

About 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid

3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82487235) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82487235
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(CCC(=O)O)nc1-c1cc(F)ccc1F
InChIInChI=1S/C12H11F2N3O2/c1-17-12(8-6-7(13)2-3-9(8)14)15-10(16-17)4-5-11(18)19/h2-3,6H,4-5H2,1H3,(H,18,19)
InChIKeyXXLCOHSOVPTFEP-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid (CID 82487235) is 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid is Cn1nc(CCC(=O)O)nc1-c1cc(F)ccc1F.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is XXLCOHSOVPTFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-17-12(8-6-7(13)2-3-9(8)14)15-10(16-17)4-5-11(18)19/h2-3,6H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid?
3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 267.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82487235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).