4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C13H9FN4OS — CID 5390452

IUPAC4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N\n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H9FN4OS/c14-10-5-2-1-4-9(10)8-15-18-12(16-17-13(18)20)11-6-3-7-19-11/h1-8H,(H,17,20)/b15-8-
InChIKeyXTIYWPQEXWUTSI-NVNXTCNLSA-N
MW288.31 g/mol
LogP3.22
Rot. Bonds3

About 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5390452) has the molecular formula C13H9FN4OS and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5390452
Molecular FormulaC13H9FN4OS
Molecular Weight288.31 g/mol
Exact Mass288.05
IUPAC Name4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N\n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H9FN4OS/c14-10-5-2-1-4-9(10)8-15-18-12(16-17-13(18)20)11-6-3-7-19-11/h1-8H,(H,17,20)/b15-8-
InChIKeyXTIYWPQEXWUTSI-NVNXTCNLSA-N
XLogP3.22
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.22
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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Related Compounds

3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
4-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461523
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
3-(furan-2-yl)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520923
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
3-(furan-2-yl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390478
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 5390452) is 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is Fc1ccccc1/C=N\n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XTIYWPQEXWUTSI-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H9FN4OS/c14-10-5-2-1-4-9(10)8-15-18-12(16-17-13(18)20)11-6-3-7-19-11/h1-8H,(H,17,20)/b15-8-.
What are the key properties of 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5390452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).