2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid

C11H8FN3O2 — CID 79726135

IUPAC2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H8FN3O2/c12-10(11(16)17)6-8-7-13-15(14-8)9-4-2-1-3-5-9/h1-7H,(H,16,17)
InChIKeyIODHCISATVTRSU-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.66
Rot. Bonds3

About 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid

2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid (PubChem CID 79726135) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid
PubChem CID79726135
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H8FN3O2/c12-10(11(16)17)6-8-7-13-15(14-8)9-4-2-1-3-5-9/h1-7H,(H,16,17)
InChIKeyIODHCISATVTRSU-UHFFFAOYSA-N
XLogP1.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid (CID 79726135) is 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid is O=C(O)C(F)=Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
The InChIKey is IODHCISATVTRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-10(11(16)17)6-8-7-13-15(14-8)9-4-2-1-3-5-9/h1-7H,(H,16,17).
What are the key properties of 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid?
2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid has a molecular weight of 233.20 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-phenyltriazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 79726135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).