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

C13H9N5O4S — CID 135749537

IUPAC3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)ccc1O
InChIInChI=1S/C13H9N5O4S/c19-10-4-3-8(6-9(10)18(20)21)7-14-17-12(15-16-13(17)23)11-2-1-5-22-11/h1-7,19H,(H,16,23)/b14-7-
InChIKeyMNWOCEVIYKBJNO-AUWJEWJLSA-N
MW331.31 g/mol
LogP2.70
Rot. Bonds4

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

3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135749537) has the molecular formula C13H9N5O4S and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135749537
Molecular FormulaC13H9N5O4S
Molecular Weight331.31 g/mol
Exact Mass331.04
IUPAC Name3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)ccc1O
InChIInChI=1S/C13H9N5O4S/c19-10-4-3-8(6-9(10)18(20)21)7-14-17-12(15-16-13(17)23)11-2-1-5-22-11/h1-7,19H,(H,16,23)/b14-7-
InChIKeyMNWOCEVIYKBJNO-AUWJEWJLSA-N
XLogP2.70
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
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
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931
3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9461714
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811463

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135749537) is 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(/C=N\n2c(-c3ccco3)n[nH]c2=S)ccc1O.
What is the InChIKey of 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MNWOCEVIYKBJNO-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H9N5O4S/c19-10-4-3-8(6-9(10)18(20)21)7-14-17-12(15-16-13(17)23)11-2-1-5-22-11/h1-7,19H,(H,16,23)/b14-7-.
What are the key properties of 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 331.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135749537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).