(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid

C13H12FN3O3 — CID 107699544

IUPAC(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1ncnc1COc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C13H12FN3O3/c1-17-12(15-8-16-17)7-20-11-4-3-10(14)6-9(11)2-5-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)/b5-2+
InChIKeyPAWQSTDYXAKOFK-GORDUTHDSA-N
MW277.26 g/mol
LogP1.63
Rot. Bonds5

About (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 107699544) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID107699544
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1ncnc1COc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C13H12FN3O3/c1-17-12(15-8-16-17)7-20-11-4-3-10(14)6-9(11)2-5-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)/b5-2+
InChIKeyPAWQSTDYXAKOFK-GORDUTHDSA-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'}

Analyze (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
3-[5-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098685
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
2-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107700337
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 82826501
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid (CID 107699544) is (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid is Cn1ncnc1COc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is PAWQSTDYXAKOFK-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-17-12(15-8-16-17)7-20-11-4-3-10(14)6-9(11)2-5-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)/b5-2+.
What are the key properties of (E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-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-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107699544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).