2-butyl-5-(trichloromethyl)tetrazole

C6H9Cl3N4 — CID 69031638

IUPAC2-butyl-5-(trichloromethyl)tetrazole
SMILESCCCCn1nnc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H9Cl3N4/c1-2-3-4-13-11-5(10-12-13)6(7,8)9/h2-4H2,1H3
InChIKeyGBSJOAUDKSXXCG-UHFFFAOYSA-N
MW243.52 g/mol
LogP2.30
Rot. Bonds3

About 2-butyl-5-(trichloromethyl)tetrazole

2-butyl-5-(trichloromethyl)tetrazole (PubChem CID 69031638) has the molecular formula C6H9Cl3N4 and a molecular weight of 243.52 g/mol. Its IUPAC name is 2-butyl-5-(trichloromethyl)tetrazole.

Molecular Properties

Compound Name2-butyl-5-(trichloromethyl)tetrazole
PubChem CID69031638
Molecular FormulaC6H9Cl3N4
Molecular Weight243.52 g/mol
Exact Mass241.99
IUPAC Name2-butyl-5-(trichloromethyl)tetrazole
SMILESCCCCn1nnc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H9Cl3N4/c1-2-3-4-13-11-5(10-12-13)6(7,8)9/h2-4H2,1H3
InChIKeyGBSJOAUDKSXXCG-UHFFFAOYSA-N
XLogP2.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.52
LogP ≤ 52.30
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 2-butyl-5-(trichloromethyl)tetrazole?
The IUPAC name of 2-butyl-5-(trichloromethyl)tetrazole (CID 69031638) is 2-butyl-5-(trichloromethyl)tetrazole.
What is the SMILES notation for 2-butyl-5-(trichloromethyl)tetrazole?
The canonical SMILES for 2-butyl-5-(trichloromethyl)tetrazole is CCCCn1nnc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-butyl-5-(trichloromethyl)tetrazole?
The InChIKey is GBSJOAUDKSXXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N4/c1-2-3-4-13-11-5(10-12-13)6(7,8)9/h2-4H2,1H3.
What are the key properties of 2-butyl-5-(trichloromethyl)tetrazole?
2-butyl-5-(trichloromethyl)tetrazole has a molecular weight of 243.52 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(trichloromethyl)tetrazole is sourced from PubChem (CID 69031638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).