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

C16H14N4O2S — CID 3355050

IUPAC4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H14N4O2S/c1-10-6-7-14(11(2)8-10)19-15(17-18-16(19)23)12-4-3-5-13(9-12)20(21)22/h3-9H,1-2H3,(H,18,23)
InChIKeyPGDKHZPBAJYBCS-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.12
Rot. Bonds3

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

4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3355050) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3355050
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C16H14N4O2S/c1-10-6-7-14(11(2)8-10)19-15(17-18-16(19)23)12-4-3-5-13(9-12)20(21)22/h3-9H,1-2H3,(H,18,23)
InChIKeyPGDKHZPBAJYBCS-UHFFFAOYSA-N
XLogP4.12
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.12
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 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 3355050) is 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PGDKHZPBAJYBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10-6-7-14(11(2)8-10)19-15(17-18-16(19)23)12-4-3-5-13(9-12)20(21)22/h3-9H,1-2H3,(H,18,23).
What are the key properties of 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 326.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3355050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).