4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C16H11FN4O2S — CID 5422159

IUPAC4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)cc1
InChIInChI=1S/C16H11FN4O2S/c17-13-4-2-1-3-12(13)14-19-20-16(24)21(14)18-9-10-5-7-11(8-6-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9-
InChIKeyYJCLSGSVEMUCPZ-NVMNQCDNSA-N
MW342.36 g/mol
LogP3.33
Rot. Bonds4

About 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 5422159) has the molecular formula C16H11FN4O2S and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID5422159
Molecular FormulaC16H11FN4O2S
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)cc1
InChIInChI=1S/C16H11FN4O2S/c17-13-4-2-1-3-12(13)14-19-20-16(24)21(14)18-9-10-5-7-11(8-6-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9-
InChIKeyYJCLSGSVEMUCPZ-NVMNQCDNSA-N
XLogP3.33
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
3-(2-fluorophenyl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9259497
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114740
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 22525071
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710539
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5437533

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 5422159) is 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is YJCLSGSVEMUCPZ-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H11FN4O2S/c17-13-4-2-1-3-12(13)14-19-20-16(24)21(14)18-9-10-5-7-11(8-6-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9-.
What are the key properties of 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 342.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 5422159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).