5-(chloromethyl)-1-(5-methylhexyl)tetrazole

C9H17ClN4 — CID 115326686

IUPAC5-(chloromethyl)-1-(5-methylhexyl)tetrazole
SMILESCC(C)CCCCn1nnnc1CCl
InChIInChI=1S/C9H17ClN4/c1-8(2)5-3-4-6-14-9(7-10)11-12-13-14/h8H,3-7H2,1-2H3
InChIKeyCODSUZBKLSDBSR-UHFFFAOYSA-N
MW216.72 g/mol
LogP2.24
Rot. Bonds6

About 5-(chloromethyl)-1-(5-methylhexyl)tetrazole

5-(chloromethyl)-1-(5-methylhexyl)tetrazole (PubChem CID 115326686) has the molecular formula C9H17ClN4 and a molecular weight of 216.72 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(5-methylhexyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(5-methylhexyl)tetrazole
PubChem CID115326686
Molecular FormulaC9H17ClN4
Molecular Weight216.72 g/mol
Exact Mass216.11
IUPAC Name5-(chloromethyl)-1-(5-methylhexyl)tetrazole
SMILESCC(C)CCCCn1nnnc1CCl
InChIInChI=1S/C9H17ClN4/c1-8(2)5-3-4-6-14-9(7-10)11-12-13-14/h8H,3-7H2,1-2H3
InChIKeyCODSUZBKLSDBSR-UHFFFAOYSA-N
XLogP2.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.72
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(5-methylhexyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(5-methylhexyl)tetrazole (CID 115326686) is 5-(chloromethyl)-1-(5-methylhexyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(5-methylhexyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(5-methylhexyl)tetrazole is CC(C)CCCCn1nnnc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-(5-methylhexyl)tetrazole?
The InChIKey is CODSUZBKLSDBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN4/c1-8(2)5-3-4-6-14-9(7-10)11-12-13-14/h8H,3-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-(5-methylhexyl)tetrazole?
5-(chloromethyl)-1-(5-methylhexyl)tetrazole has a molecular weight of 216.72 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(5-methylhexyl)tetrazole is sourced from PubChem (CID 115326686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).