4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole

C14H11BrN4O2S — CID 135059447

IUPAC4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole
SMILESO=[N+]([O-])c1ccc(CCn2nnc(Br)c2-c2ccsc2)cc1
InChIInChI=1S/C14H11BrN4O2S/c15-14-13(11-6-8-22-9-11)18(17-16-14)7-5-10-1-3-12(4-2-10)19(20)21/h1-4,6,8-9H,5,7H2
InChIKeyMUETZRSHTWBIHN-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.92
Rot. Bonds5

About 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole

4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole (PubChem CID 135059447) has the molecular formula C14H11BrN4O2S and a molecular weight of 379.24 g/mol. Its IUPAC name is 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole.

Molecular Properties

Compound Name4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole
PubChem CID135059447
Molecular FormulaC14H11BrN4O2S
Molecular Weight379.24 g/mol
Exact Mass377.98
IUPAC Name4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole
SMILESO=[N+]([O-])c1ccc(CCn2nnc(Br)c2-c2ccsc2)cc1
InChIInChI=1S/C14H11BrN4O2S/c15-14-13(11-6-8-22-9-11)18(17-16-14)7-5-10-1-3-12(4-2-10)19(20)21/h1-4,6,8-9H,5,7H2
InChIKeyMUETZRSHTWBIHN-UHFFFAOYSA-N
XLogP3.92
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.92
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

3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 114692531
4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
CID 114386384
N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
CID 103085672
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 95623173
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole?
The IUPAC name of 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole (CID 135059447) is 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole.
What is the SMILES notation for 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole?
The canonical SMILES for 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole is O=[N+]([O-])c1ccc(CCn2nnc(Br)c2-c2ccsc2)cc1.
What is the InChIKey of 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole?
The InChIKey is MUETZRSHTWBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2S/c15-14-13(11-6-8-22-9-11)18(17-16-14)7-5-10-1-3-12(4-2-10)19(20)21/h1-4,6,8-9H,5,7H2.
What are the key properties of 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole?
4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole has a molecular weight of 379.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(4-nitrophenyl)ethyl]-5-thiophen-3-yltriazole is sourced from PubChem (CID 135059447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).