1-(2-methylpropyl)-5-(trichloromethyl)tetrazole

C6H9Cl3N4 — CID 69030908

IUPAC1-(2-methylpropyl)-5-(trichloromethyl)tetrazole
SMILESCC(C)Cn1nnnc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N4/c1-4(2)3-13-5(6(7,8)9)10-11-12-13/h4H,3H2,1-2H3
InChIKeyLNGSIRPLNBEEDA-UHFFFAOYSA-N
MW243.53 g/mol
LogP2.16
Rot. Bonds2

About 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole

1-(2-methylpropyl)-5-(trichloromethyl)tetrazole (PubChem CID 69030908) has the molecular formula C6H9Cl3N4 and a molecular weight of 243.53 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-(trichloromethyl)tetrazole
PubChem CID69030908
Molecular FormulaC6H9Cl3N4
Molecular Weight243.53 g/mol
Exact Mass241.99
IUPAC Name1-(2-methylpropyl)-5-(trichloromethyl)tetrazole
SMILESCC(C)Cn1nnnc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N4/c1-4(2)3-13-5(6(7,8)9)10-11-12-13/h4H,3H2,1-2H3
InChIKeyLNGSIRPLNBEEDA-UHFFFAOYSA-N
XLogP2.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.53
LogP ≤ 52.16
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 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole?
The IUPAC name of 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole (CID 69030908) is 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole.
What is the SMILES notation for 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole?
The canonical SMILES for 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole is CC(C)Cn1nnnc1C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole?
The InChIKey is LNGSIRPLNBEEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N4/c1-4(2)3-13-5(6(7,8)9)10-11-12-13/h4H,3H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole?
1-(2-methylpropyl)-5-(trichloromethyl)tetrazole has a molecular weight of 243.53 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-(trichloromethyl)tetrazole is sourced from PubChem (CID 69030908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).