3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C13H9FN4S2 — CID 8826697

IUPAC3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccsc2)cc1
InChIInChI=1S/C13H9FN4S2/c14-11-3-1-10(2-4-11)12-16-17-13(19)18(12)15-7-9-5-6-20-8-9/h1-8H,(H,17,19)/b15-7-
InChIKeyFXFPCXHDMYMLSE-CHHVJCJISA-N
MW304.38 g/mol
LogP3.69
Rot. Bonds3

About 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8826697) has the molecular formula C13H9FN4S2 and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8826697
Molecular FormulaC13H9FN4S2
Molecular Weight304.38 g/mol
Exact Mass304.03
IUPAC Name3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccsc2)cc1
InChIInChI=1S/C13H9FN4S2/c14-11-3-1-10(2-4-11)12-16-17-13(19)18(12)15-7-9-5-6-20-8-9/h1-8H,(H,17,19)/b15-7-
InChIKeyFXFPCXHDMYMLSE-CHHVJCJISA-N
XLogP3.69
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.69
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-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
4-[(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 3732410
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
methyl 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 3817738
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
3-(4-methylphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390379
[4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
CID 6877709

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 8826697) is 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccsc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FXFPCXHDMYMLSE-CHHVJCJISA-N. The full InChI is InChI=1S/C13H9FN4S2/c14-11-3-1-10(2-4-11)12-16-17-13(19)18(12)15-7-9-5-6-20-8-9/h1-8H,(H,17,19)/b15-7-.
What are the key properties of 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(Z)-thiophen-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8826697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).