4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole

C21H15FN4O3S — CID 16589110

IUPAC4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)o1
InChIInChI=1S/C21H15FN4O3S/c22-17-8-6-16(7-9-17)20-23-24-21(25(20)14-15-4-2-1-3-5-15)30-13-12-18-10-11-19(29-18)26(27)28/h1-13H,14H2/b13-12+
InChIKeyPYRKMNACOTWXHC-OUKQBFOZSA-N
MW422.44 g/mol
LogP5.40
Rot. Bonds7

About 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole

4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole (PubChem CID 16589110) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
PubChem CID16589110
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC Name4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(/C=C/Sc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)o1
InChIInChI=1S/C21H15FN4O3S/c22-17-8-6-16(7-9-17)20-23-24-21(25(20)14-15-4-2-1-3-5-15)30-13-12-18-10-11-19(29-18)26(27)28/h1-13H,14H2/b13-12+
InChIKeyPYRKMNACOTWXHC-OUKQBFOZSA-N
XLogP5.40
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole (CID 16589110) is 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole is O=[N+]([O-])c1ccc(/C=C/Sc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)o1.
What is the InChIKey of 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
The InChIKey is PYRKMNACOTWXHC-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c22-17-8-6-16(7-9-17)20-23-24-21(25(20)14-15-4-2-1-3-5-15)30-13-12-18-10-11-19(29-18)26(27)28/h1-13H,14H2/b13-12+.
What are the key properties of 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole?
4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole has a molecular weight of 422.44 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-fluorophenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 16589110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).