4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C9H7N5O2S — CID 6858815

IUPAC4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(/C=N/n2cn[nH]c2=S)cc1
InChIInChI=1S/C9H7N5O2S/c15-14(16)8-3-1-7(2-4-8)5-11-13-6-10-12-9(13)17/h1-6H,(H,12,17)/b11-5+
InChIKeyVIICNTOGPGVCNL-VZUCSPMQSA-N
MW249.26 g/mol
LogP1.73
Rot. Bonds3

About 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858815) has the molecular formula C9H7N5O2S and a molecular weight of 249.26 g/mol. Its IUPAC name is 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858815
Molecular FormulaC9H7N5O2S
Molecular Weight249.26 g/mol
Exact Mass249.03
IUPAC Name4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(/C=N/n2cn[nH]c2=S)cc1
InChIInChI=1S/C9H7N5O2S/c15-14(16)8-3-1-7(2-4-8)5-11-13-6-10-12-9(13)17/h1-6H,(H,12,17)/b11-5+
InChIKeyVIICNTOGPGVCNL-VZUCSPMQSA-N
XLogP1.73
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858815) is 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(/C=N/n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VIICNTOGPGVCNL-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H7N5O2S/c15-14(16)8-3-1-7(2-4-8)5-11-13-6-10-12-9(13)17/h1-6H,(H,12,17)/b11-5+.
What are the key properties of 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 249.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).