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

C11H9F2N3O2 — CID 107461349

IUPAC2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(F)c2F)nn1
InChIInChI=1S/C11H9F2N3O2/c12-9-3-1-2-7(11(9)13)5-16-6-8(14-15-16)4-10(17)18/h1-3,6H,4-5H2,(H,17,18)
InChIKeyLCEUMINTQBPWPZ-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.23
Rot. Bonds4

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

2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461349) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
PubChem CID107461349
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(F)c2F)nn1
InChIInChI=1S/C11H9F2N3O2/c12-9-3-1-2-7(11(9)13)5-16-6-8(14-15-16)4-10(17)18/h1-3,6H,4-5H2,(H,17,18)
InChIKeyLCEUMINTQBPWPZ-UHFFFAOYSA-N
XLogP1.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethanol
CID 55066656
2-amino-N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778664
2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid
CID 107461284
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460776
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
CID 81448341
2-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461559
2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
CID 107461815
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 102858574
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461789

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid (CID 107461349) is 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2cccc(F)c2F)nn1.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid?
The InChIKey is LCEUMINTQBPWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-9-3-1-2-7(11(9)13)5-16-6-8(14-15-16)4-10(17)18/h1-3,6H,4-5H2,(H,17,18).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid?
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid has a molecular weight of 253.21 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).