3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid

C13H14FN3O3 — CID 107460776

IUPAC3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCOc1cccc(Cn2cc(CCC(=O)O)nn2)c1F
InChIInChI=1S/C13H14FN3O3/c1-20-11-4-2-3-9(13(11)14)7-17-8-10(15-16-17)5-6-12(18)19/h2-4,8H,5-7H2,1H3,(H,18,19)
InChIKeyJQJSRGICTVAEPW-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.49
Rot. Bonds6

About 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460776) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460776
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCOc1cccc(Cn2cc(CCC(=O)O)nn2)c1F
InChIInChI=1S/C13H14FN3O3/c1-20-11-4-2-3-9(13(11)14)7-17-8-10(15-16-17)5-6-12(18)19/h2-4,8H,5-7H2,1H3,(H,18,19)
InChIKeyJQJSRGICTVAEPW-UHFFFAOYSA-N
XLogP1.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 104795563
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
CID 107461349
4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
CID 113453856
5-[1-[(2-bromo-3-methoxyphenyl)methyl]triazol-4-yl]-N-hydroxypentanamide
CID 141272283
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethanol
CID 55066656
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
5-(aminomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103121711
5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538896
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid (CID 107460776) is 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid is COc1cccc(Cn2cc(CCC(=O)O)nn2)c1F.
What is the InChIKey of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is JQJSRGICTVAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-20-11-4-2-3-9(13(11)14)7-17-8-10(15-16-17)5-6-12(18)19/h2-4,8H,5-7H2,1H3,(H,18,19).
What are the key properties of 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).