5-ethyl-5-(trichloromethyl)tetrazole

C4H5Cl3N4 — CID 69382332

IUPAC5-ethyl-5-(trichloromethyl)tetrazole
SMILESCCC1(C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C4H5Cl3N4/c1-2-3(4(5,6)7)8-10-11-9-3/h2H2,1H3
InChIKeyCEZWHFDLSXUORK-UHFFFAOYSA-N
MW215.47 g/mol
LogP3.30
Rot. Bonds1

About 5-ethyl-5-(trichloromethyl)tetrazole

5-ethyl-5-(trichloromethyl)tetrazole (PubChem CID 69382332) has the molecular formula C4H5Cl3N4 and a molecular weight of 215.47 g/mol. Its IUPAC name is 5-ethyl-5-(trichloromethyl)tetrazole.

Molecular Properties

Compound Name5-ethyl-5-(trichloromethyl)tetrazole
PubChem CID69382332
Molecular FormulaC4H5Cl3N4
Molecular Weight215.47 g/mol
Exact Mass213.96
IUPAC Name5-ethyl-5-(trichloromethyl)tetrazole
SMILESCCC1(C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C4H5Cl3N4/c1-2-3(4(5,6)7)8-10-11-9-3/h2H2,1H3
InChIKeyCEZWHFDLSXUORK-UHFFFAOYSA-N
XLogP3.30
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(trichloromethyl)tetrazole?
The IUPAC name of 5-ethyl-5-(trichloromethyl)tetrazole (CID 69382332) is 5-ethyl-5-(trichloromethyl)tetrazole.
What is the SMILES notation for 5-ethyl-5-(trichloromethyl)tetrazole?
The canonical SMILES for 5-ethyl-5-(trichloromethyl)tetrazole is CCC1(C(Cl)(Cl)Cl)N=NN=N1.
What is the InChIKey of 5-ethyl-5-(trichloromethyl)tetrazole?
The InChIKey is CEZWHFDLSXUORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3N4/c1-2-3(4(5,6)7)8-10-11-9-3/h2H2,1H3.
What are the key properties of 5-ethyl-5-(trichloromethyl)tetrazole?
5-ethyl-5-(trichloromethyl)tetrazole has a molecular weight of 215.47 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(trichloromethyl)tetrazole is sourced from PubChem (CID 69382332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).