3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C15H12F3N5O4 — CID 2810410

IUPAC3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc([N+](=O)[O-])cn1CCc1noc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F3N5O4/c1-9-19-13(23(24)25)8-22(9)7-6-12-20-14(27-21-12)10-2-4-11(5-3-10)26-15(16,17)18/h2-5,8H,6-7H2,1H3
InChIKeyMCBIMTLZTVUXON-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.29
Rot. Bonds6

About 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 2810410) has the molecular formula C15H12F3N5O4 and a molecular weight of 383.29 g/mol. Its IUPAC name is 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID2810410
Molecular FormulaC15H12F3N5O4
Molecular Weight383.29 g/mol
Exact Mass383.08
IUPAC Name3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc([N+](=O)[O-])cn1CCc1noc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F3N5O4/c1-9-19-13(23(24)25)8-22(9)7-6-12-20-14(27-21-12)10-2-4-11(5-3-10)26-15(16,17)18/h2-5,8H,6-7H2,1H3
InChIKeyMCBIMTLZTVUXON-UHFFFAOYSA-N
XLogP3.29
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 2810410) is 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1nc([N+](=O)[O-])cn1CCc1noc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is MCBIMTLZTVUXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O4/c1-9-19-13(23(24)25)8-22(9)7-6-12-20-14(27-21-12)10-2-4-11(5-3-10)26-15(16,17)18/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 383.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-4-nitroimidazol-1-yl)ethyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2810410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).