(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid

C13H12FN3O3 — CID 107044193

IUPAC(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1cc(COc2c(F)cccc2/C=C/C(=O)O)nn1
InChIInChI=1S/C13H12FN3O3/c1-17-7-10(15-16-17)8-20-13-9(5-6-12(18)19)3-2-4-11(13)14/h2-7H,8H2,1H3,(H,18,19)/b6-5+
InChIKeyNIACSFMDRFGPJB-AATRIKPKSA-N
MW277.26 g/mol
LogP1.63
Rot. Bonds5

About (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 107044193) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID107044193
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1cc(COc2c(F)cccc2/C=C/C(=O)O)nn1
InChIInChI=1S/C13H12FN3O3/c1-17-7-10(15-16-17)8-20-13-9(5-6-12(18)19)3-2-4-11(13)14/h2-7H,8H2,1H3,(H,18,19)/b6-5+
InChIKeyNIACSFMDRFGPJB-AATRIKPKSA-N
XLogP1.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199
(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956938
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid (CID 107044193) is (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid is Cn1cc(COc2c(F)cccc2/C=C/C(=O)O)nn1.
What is the InChIKey of (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is NIACSFMDRFGPJB-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-17-7-10(15-16-17)8-20-13-9(5-6-12(18)19)3-2-4-11(13)14/h2-7H,8H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107044193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).