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

C15H11N5O2S — CID 46237860

IUPAC3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(/C=N/c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H11N5O2S/c21-20(22)13-8-6-11(7-9-13)10-16-14-17-18-15(23)19(14)12-4-2-1-3-5-12/h1-10H,(H,18,23)/b16-10+
InChIKeySIFCNKGNLCZODI-MHWRWJLKSA-N
MW325.35 g/mol
LogP3.59
Rot. Bonds4

About 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 46237860) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID46237860
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(/C=N/c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H11N5O2S/c21-20(22)13-8-6-11(7-9-13)10-16-14-17-18-15(23)19(14)12-4-2-1-3-5-12/h1-10H,(H,18,23)/b16-10+
InChIKeySIFCNKGNLCZODI-MHWRWJLKSA-N
XLogP3.59
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.59
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 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 46237860) is 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(/C=N/c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SIFCNKGNLCZODI-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H11N5O2S/c21-20(22)13-8-6-11(7-9-13)10-16-14-17-18-15(23)19(14)12-4-2-1-3-5-12/h1-10H,(H,18,23)/b16-10+.
What are the key properties of 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 325.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-nitrophenyl)methylideneamino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46237860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).