3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C14H10N4O2S — CID 677492

IUPAC3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C14H10N4O2S/c19-18(20)12-8-6-10(7-9-12)13-15-16-14(21)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,21)
InChIKeyVOABNYQQUDETHE-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.51
Rot. Bonds3

About 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 677492) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID677492
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C14H10N4O2S/c19-18(20)12-8-6-10(7-9-12)13-15-16-14(21)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,21)
InChIKeyVOABNYQQUDETHE-UHFFFAOYSA-N
XLogP3.51
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 677492) is 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VOABNYQQUDETHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c19-18(20)12-8-6-10(7-9-12)13-15-16-14(21)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,21).
What are the key properties of 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 677492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).