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

C9H7FN4S — CID 885149

IUPAC4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(C=Nn2cn[nH]c2=S)cc1
InChIInChI=1S/C9H7FN4S/c10-8-3-1-7(2-4-8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15)
InChIKeyQTTASNOIPDWQDB-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.96
Rot. Bonds2

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

4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 885149) has the molecular formula C9H7FN4S and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID885149
Molecular FormulaC9H7FN4S
Molecular Weight222.25 g/mol
Exact Mass222.04
IUPAC Name4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(C=Nn2cn[nH]c2=S)cc1
InChIInChI=1S/C9H7FN4S/c10-8-3-1-7(2-4-8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15)
InChIKeyQTTASNOIPDWQDB-UHFFFAOYSA-N
XLogP1.96
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 885149) is 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(C=Nn2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QTTASNOIPDWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4S/c10-8-3-1-7(2-4-8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15).
What are the key properties of 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 222.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 885149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).