3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C27H19FN4O2S — CID 139147719

IUPAC3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc1Oc1ccccc1
InChIInChI=1S/C27H19FN4O2S/c28-24-15-14-20(17-25(24)34-22-11-5-2-6-12-22)26-30-31-27(35)32(26)29-18-19-8-7-13-23(16-19)33-21-9-3-1-4-10-21/h1-18H,(H,31,35)/b29-18+
InChIKeyVYEHKUZZGIYTAB-RDRPBHBLSA-N
MW482.54 g/mol
LogP7.21
Rot. Bonds7

About 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 139147719) has the molecular formula C27H19FN4O2S and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID139147719
Molecular FormulaC27H19FN4O2S
Molecular Weight482.54 g/mol
Exact Mass482.12
IUPAC Name3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc1Oc1ccccc1
InChIInChI=1S/C27H19FN4O2S/c28-24-15-14-20(17-25(24)34-22-11-5-2-6-12-22)26-30-31-27(35)32(26)29-18-19-8-7-13-23(16-19)33-21-9-3-1-4-10-21/h1-18H,(H,31,35)/b29-18+
InChIKeyVYEHKUZZGIYTAB-RDRPBHBLSA-N
XLogP7.21
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 139147719) is 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc1Oc1ccccc1.
What is the InChIKey of 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VYEHKUZZGIYTAB-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H19FN4O2S/c28-24-15-14-20(17-25(24)34-22-11-5-2-6-12-22)26-30-31-27(35)32(26)29-18-19-8-7-13-23(16-19)33-21-9-3-1-4-10-21/h1-18H,(H,31,35)/b29-18+.
What are the key properties of 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 482.54 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).