4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate

C15H8ClFN5O3S- — CID 9238873

IUPAC4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)c1[O-]
InChIInChI=1S/C15H9ClFN5O3S/c16-10-4-9(13(23)12(6-10)22(24)25)7-18-21-14(19-20-15(21)26)8-2-1-3-11(17)5-8/h1-7,23H,(H,20,26)/p-1/b18-7-
InChIKeyOAGPMGWJOJPISS-WSVATBPTSA-M
MW392.78 g/mol
LogP3.26
Rot. Bonds4

About 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate

4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate (PubChem CID 9238873) has the molecular formula C15H8ClFN5O3S- and a molecular weight of 392.78 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
PubChem CID9238873
Molecular FormulaC15H8ClFN5O3S-
Molecular Weight392.78 g/mol
Exact Mass392.00
IUPAC Name4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)c1[O-]
InChIInChI=1S/C15H9ClFN5O3S/c16-10-4-9(13(23)12(6-10)22(24)25)7-18-21-14(19-20-15(21)26)8-2-1-3-11(17)5-8/h1-7,23H,(H,20,26)/p-1/b18-7-
InChIKeyOAGPMGWJOJPISS-WSVATBPTSA-M
XLogP3.26
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate (CID 9238873) is 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)c1[O-].
What is the InChIKey of 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The InChIKey is OAGPMGWJOJPISS-WSVATBPTSA-M. The full InChI is InChI=1S/C15H9ClFN5O3S/c16-10-4-9(13(23)12(6-10)22(24)25)7-18-21-14(19-20-15(21)26)8-2-1-3-11(17)5-8/h1-7,23H,(H,20,26)/p-1/b18-7-.
What are the key properties of 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate has a molecular weight of 392.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 9238873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).