1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole

C22H16N4O2S — CID 57414800

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C22H16N4O2S/c1-14(16-8-11-22-19(12-16)18-4-2-3-5-21(18)29-22)25-13-20(23-24-25)15-6-9-17(10-7-15)26(27)28/h2-14H,1H3
InChIKeyNGVCBZBUBZOKRE-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.83
Rot. Bonds4

About 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole

1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole (PubChem CID 57414800) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole
PubChem CID57414800
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C22H16N4O2S/c1-14(16-8-11-22-19(12-16)18-4-2-3-5-21(18)29-22)25-13-20(23-24-25)15-6-9-17(10-7-15)26(27)28/h2-14H,1H3
InChIKeyNGVCBZBUBZOKRE-UHFFFAOYSA-N
XLogP5.83
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole (CID 57414800) is 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole?
The InChIKey is NGVCBZBUBZOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-14(16-8-11-22-19(12-16)18-4-2-3-5-21(18)29-22)25-13-20(23-24-25)15-6-9-17(10-7-15)26(27)28/h2-14H,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole has a molecular weight of 400.46 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole is sourced from PubChem (CID 57414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).