(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

C11H7F2N3O2 — CID 66996138

IUPAC(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C11H7F2N3O2/c12-8-3-7(4-9(13)5-8)11-14-6-16(15-11)2-1-10(17)18/h1-6H,(H,17,18)/b2-1+
InChIKeyGHCOISVXZGRGKL-OWOJBTEDSA-N
MW251.19 g/mol
LogP1.78
Rot. Bonds3

About (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid

(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 66996138) has the molecular formula C11H7F2N3O2 and a molecular weight of 251.19 g/mol. Its IUPAC name is (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID66996138
Molecular FormulaC11H7F2N3O2
Molecular Weight251.19 g/mol
Exact Mass251.05
IUPAC Name(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C11H7F2N3O2/c12-8-3-7(4-9(13)5-8)11-14-6-16(15-11)2-1-10(17)18/h1-6H,(H,17,18)/b2-1+
InChIKeyGHCOISVXZGRGKL-OWOJBTEDSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.78
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 (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 66996138) is (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is O=C(O)/C=C/n1cnc(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is GHCOISVXZGRGKL-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H7F2N3O2/c12-8-3-7(4-9(13)5-8)11-14-6-16(15-11)2-1-10(17)18/h1-6H,(H,17,18)/b2-1+.
What are the key properties of (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid?
(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 251.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 66996138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).