5-methyl-5-(trichloromethyl)tetrazole

C3H3Cl3N4 — CID 69385169

IUPAC5-methyl-5-(trichloromethyl)tetrazole
SMILESCC1(C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C3H3Cl3N4/c1-2(3(4,5)6)7-9-10-8-2/h1H3
InChIKeyZHKGWDBPLLUGAB-UHFFFAOYSA-N
MW201.44 g/mol
LogP2.91
Rot. Bonds

About 5-methyl-5-(trichloromethyl)tetrazole

5-methyl-5-(trichloromethyl)tetrazole (PubChem CID 69385169) has the molecular formula C3H3Cl3N4 and a molecular weight of 201.44 g/mol. Its IUPAC name is 5-methyl-5-(trichloromethyl)tetrazole.

Molecular Properties

Compound Name5-methyl-5-(trichloromethyl)tetrazole
PubChem CID69385169
Molecular FormulaC3H3Cl3N4
Molecular Weight201.44 g/mol
Exact Mass199.94
IUPAC Name5-methyl-5-(trichloromethyl)tetrazole
SMILESCC1(C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C3H3Cl3N4/c1-2(3(4,5)6)7-9-10-8-2/h1H3
InChIKeyZHKGWDBPLLUGAB-UHFFFAOYSA-N
XLogP2.91
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.44
LogP ≤ 52.91
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-methyl-5-(trichloromethyl)tetrazole?
The IUPAC name of 5-methyl-5-(trichloromethyl)tetrazole (CID 69385169) is 5-methyl-5-(trichloromethyl)tetrazole.
What is the SMILES notation for 5-methyl-5-(trichloromethyl)tetrazole?
The canonical SMILES for 5-methyl-5-(trichloromethyl)tetrazole is CC1(C(Cl)(Cl)Cl)N=NN=N1.
What is the InChIKey of 5-methyl-5-(trichloromethyl)tetrazole?
The InChIKey is ZHKGWDBPLLUGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3N4/c1-2(3(4,5)6)7-9-10-8-2/h1H3.
What are the key properties of 5-methyl-5-(trichloromethyl)tetrazole?
5-methyl-5-(trichloromethyl)tetrazole has a molecular weight of 201.44 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(trichloromethyl)tetrazole is sourced from PubChem (CID 69385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).