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

C12H11F2N3O2 — CID 107460711

IUPAC3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cc(F)cc(F)c2)nn1
InChIInChI=1S/C12H11F2N3O2/c13-9-3-8(4-10(14)5-9)6-17-7-11(15-16-17)1-2-12(18)19/h3-5,7H,1-2,6H2,(H,18,19)
InChIKeyDLSHKNYISOUWSM-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.62
Rot. Bonds5

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

3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460711) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460711
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cc(F)cc(F)c2)nn1
InChIInChI=1S/C12H11F2N3O2/c13-9-3-8(4-10(14)5-9)6-17-7-11(15-16-17)1-2-12(18)19/h3-5,7H,1-2,6H2,(H,18,19)
InChIKeyDLSHKNYISOUWSM-UHFFFAOYSA-N
XLogP1.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid (CID 107460711) is 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2cc(F)cc(F)c2)nn1.
What is the InChIKey of 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is DLSHKNYISOUWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-9-3-8(4-10(14)5-9)6-17-7-11(15-16-17)1-2-12(18)19/h3-5,7H,1-2,6H2,(H,18,19).
What are the key properties of 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 267.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).