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

C22H16N4O2S — CID 57414911

IUPAC1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C22H16N4O2S/c1-14(15-10-11-22-18(12-15)16-6-3-5-9-21(16)29-22)25-13-19(23-24-25)17-7-2-4-8-20(17)26(27)28/h2-14H,1H3
InChIKeyRTFAQHPLMVVSBP-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.83
Rot. Bonds4

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

1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole (PubChem CID 57414911) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole
PubChem CID57414911
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole
SMILESCC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C22H16N4O2S/c1-14(15-10-11-22-18(12-15)16-6-3-5-9-21(16)29-22)25-13-19(23-24-25)17-7-2-4-8-20(17)26(27)28/h2-14H,1H3
InChIKeyRTFAQHPLMVVSBP-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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Related Compounds

1-(1-Dibenzothiophen-2-ylethyl)-4-phenyl-triazole
CID 57414670
1-(1-Dibenzothiophen-2-ylethyl)-4-propyl-triazole
CID 57414671
4-Butyl-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57414672
1-(1-Dibenzothiophen-2-ylethyl)-4-hexyl-triazole
CID 57414673
4-(4-Tert-butylphenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57414797
1-(1-Dibenzothiophen-2-ylethyl)-4-(p-tolyl)triazole
CID 57414798
1-(1-Dibenzothiophen-2-ylethyl)-4-phenethyl-triazole
CID 57414799
1-(1-Dibenzothiophen-2-ylethyl)-4-(4-nitrophenyl)triazole
CID 57414800
1-(1-Dibenzothiophen-2-ylethyl)-4-(2,5-difluorophenyl)triazole
CID 57415150
1-(1-Dibenzothiophen-2-ylethyl)-4-(3-thienyl)triazole
CID 57414801
1-(1-Dibenzothiophen-2-ylethyl)-4-(9-phenanthryl)triazole
CID 57414912
1-(1-Dibenzothiophen-2-ylethyl)-4-(4-phenylphenyl)triazole
CID 57414913

Frequently Asked Questions

What is the IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole?
The IUPAC name of 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole (CID 57414911) is 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole.
What is the SMILES notation for 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole?
The canonical SMILES for 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole is CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole?
The InChIKey is RTFAQHPLMVVSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-14(15-10-11-22-18(12-15)16-6-3-5-9-21(16)29-22)25-13-19(23-24-25)17-7-2-4-8-20(17)26(27)28/h2-14H,1H3.
What are the key properties of 1-(1-dibenzothiophen-2-ylethyl)-4-(2-nitrophenyl)triazole?
1-(1-dibenzothiophen-2-ylethyl)-4-(2-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-(2-nitrophenyl)triazole is sourced from PubChem (CID 57414911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).