[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate

C24H18FN3O2 — CID 155664400

IUPAC[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate
SMILESO=C(OC(/C(=C\c1ccccc1)n1cncn1)c1ccccc1)c1ccccc1F
InChIInChI=1S/C24H18FN3O2/c25-21-14-8-7-13-20(21)24(29)30-23(19-11-5-2-6-12-19)22(28-17-26-16-27-28)15-18-9-3-1-4-10-18/h1-17,23H/b22-15+
InChIKeyUNGAWWPPJAYDEJ-PXLXIMEGSA-N
MW399.43 g/mol
LogP5.01
Rot. Bonds6

About [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate

[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate (PubChem CID 155664400) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate
PubChem CID155664400
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate
SMILESO=C(OC(/C(=C\c1ccccc1)n1cncn1)c1ccccc1)c1ccccc1F
InChIInChI=1S/C24H18FN3O2/c25-21-14-8-7-13-20(21)24(29)30-23(19-11-5-2-6-12-19)22(28-17-26-16-27-28)15-18-9-3-1-4-10-18/h1-17,23H/b22-15+
InChIKeyUNGAWWPPJAYDEJ-PXLXIMEGSA-N
XLogP5.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate?
The IUPAC name of [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate (CID 155664400) is [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate.
What is the SMILES notation for [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate?
The canonical SMILES for [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate is O=C(OC(/C(=C\c1ccccc1)n1cncn1)c1ccccc1)c1ccccc1F.
What is the InChIKey of [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate?
The InChIKey is UNGAWWPPJAYDEJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H18FN3O2/c25-21-14-8-7-13-20(21)24(29)30-23(19-11-5-2-6-12-19)22(28-17-26-16-27-28)15-18-9-3-1-4-10-18/h1-17,23H/b22-15+.
What are the key properties of [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate?
[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate has a molecular weight of 399.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate is sourced from PubChem (CID 155664400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).