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

C17H15FN4OS — CID 6878340

IUPAC3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(F)c2)c1
InChIInChI=1S/C17H15FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKeyXIHSTLREXHVABE-YBFXNURJSA-N
MW342.40 g/mol
LogP4.03
Rot. Bonds5

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

3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6878340) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6878340
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(F)c2)c1
InChIInChI=1S/C17H15FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKeyXIHSTLREXHVABE-YBFXNURJSA-N
XLogP4.03
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6878340) is 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(F)c2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XIHSTLREXHVABE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24)/b19-11+.
What are the key properties of 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 342.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).