5-benzyl-5-(chloromethyl)tetrazole

C9H9ClN4 — CID 70482831

IUPAC5-benzyl-5-(chloromethyl)tetrazole
SMILESClCC1(Cc2ccccc2)N=NN=N1
InChIInChI=1S/C9H9ClN4/c10-7-9(11-13-14-12-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOKLXJROMLRALRO-UHFFFAOYSA-N
MW208.65 g/mol
LogP3.00
Rot. Bonds3

About 5-benzyl-5-(chloromethyl)tetrazole

5-benzyl-5-(chloromethyl)tetrazole (PubChem CID 70482831) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-benzyl-5-(chloromethyl)tetrazole.

Molecular Properties

Compound Name5-benzyl-5-(chloromethyl)tetrazole
PubChem CID70482831
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-benzyl-5-(chloromethyl)tetrazole
SMILESClCC1(Cc2ccccc2)N=NN=N1
InChIInChI=1S/C9H9ClN4/c10-7-9(11-13-14-12-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyOKLXJROMLRALRO-UHFFFAOYSA-N
XLogP3.00
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 53.00
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-benzyl-5-(chloromethyl)tetrazole?
The IUPAC name of 5-benzyl-5-(chloromethyl)tetrazole (CID 70482831) is 5-benzyl-5-(chloromethyl)tetrazole.
What is the SMILES notation for 5-benzyl-5-(chloromethyl)tetrazole?
The canonical SMILES for 5-benzyl-5-(chloromethyl)tetrazole is ClCC1(Cc2ccccc2)N=NN=N1.
What is the InChIKey of 5-benzyl-5-(chloromethyl)tetrazole?
The InChIKey is OKLXJROMLRALRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-7-9(11-13-14-12-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 5-benzyl-5-(chloromethyl)tetrazole?
5-benzyl-5-(chloromethyl)tetrazole has a molecular weight of 208.65 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-(chloromethyl)tetrazole is sourced from PubChem (CID 70482831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).