5-propan-2-yl-5-(trichloromethyl)tetrazole

C5H7Cl3N4 — CID 69387341

IUPAC5-propan-2-yl-5-(trichloromethyl)tetrazole
SMILESCC(C)C1(C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C5H7Cl3N4/c1-3(2)4(5(6,7)8)9-11-12-10-4/h3H,1-2H3
InChIKeyTXBZKRHFDHHPBF-UHFFFAOYSA-N
MW229.50 g/mol
LogP3.54
Rot. Bonds1

About 5-propan-2-yl-5-(trichloromethyl)tetrazole

5-propan-2-yl-5-(trichloromethyl)tetrazole (PubChem CID 69387341) has the molecular formula C5H7Cl3N4 and a molecular weight of 229.50 g/mol. Its IUPAC name is 5-propan-2-yl-5-(trichloromethyl)tetrazole.

Molecular Properties

Compound Name5-propan-2-yl-5-(trichloromethyl)tetrazole
PubChem CID69387341
Molecular FormulaC5H7Cl3N4
Molecular Weight229.50 g/mol
Exact Mass227.97
IUPAC Name5-propan-2-yl-5-(trichloromethyl)tetrazole
SMILESCC(C)C1(C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C5H7Cl3N4/c1-3(2)4(5(6,7)8)9-11-12-10-4/h3H,1-2H3
InChIKeyTXBZKRHFDHHPBF-UHFFFAOYSA-N
XLogP3.54
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.50
LogP ≤ 53.54
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-propan-2-yl-5-(trichloromethyl)tetrazole?
The IUPAC name of 5-propan-2-yl-5-(trichloromethyl)tetrazole (CID 69387341) is 5-propan-2-yl-5-(trichloromethyl)tetrazole.
What is the SMILES notation for 5-propan-2-yl-5-(trichloromethyl)tetrazole?
The canonical SMILES for 5-propan-2-yl-5-(trichloromethyl)tetrazole is CC(C)C1(C(Cl)(Cl)Cl)N=NN=N1.
What is the InChIKey of 5-propan-2-yl-5-(trichloromethyl)tetrazole?
The InChIKey is TXBZKRHFDHHPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3N4/c1-3(2)4(5(6,7)8)9-11-12-10-4/h3H,1-2H3.
What are the key properties of 5-propan-2-yl-5-(trichloromethyl)tetrazole?
5-propan-2-yl-5-(trichloromethyl)tetrazole has a molecular weight of 229.50 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-5-(trichloromethyl)tetrazole is sourced from PubChem (CID 69387341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).