5-(chloromethyl)-1-(4-methylphenyl)tetrazole

C9H9ClN4 — CID 3165841

IUPAC5-(chloromethyl)-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2CCl)cc1
InChIInChI=1S/C9H9ClN4/c1-7-2-4-8(5-3-7)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKeyYFGUHVZSDWRLSR-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.71
Rot. Bonds2

About 5-(chloromethyl)-1-(4-methylphenyl)tetrazole

5-(chloromethyl)-1-(4-methylphenyl)tetrazole (PubChem CID 3165841) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(4-methylphenyl)tetrazole
PubChem CID3165841
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-(chloromethyl)-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2CCl)cc1
InChIInChI=1S/C9H9ClN4/c1-7-2-4-8(5-3-7)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKeyYFGUHVZSDWRLSR-UHFFFAOYSA-N
XLogP1.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.71
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-(chloromethyl)-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(4-methylphenyl)tetrazole (CID 3165841) is 5-(chloromethyl)-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(4-methylphenyl)tetrazole is Cc1ccc(-n2nnnc2CCl)cc1.
What is the InChIKey of 5-(chloromethyl)-1-(4-methylphenyl)tetrazole?
The InChIKey is YFGUHVZSDWRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-7-2-4-8(5-3-7)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3.
What are the key properties of 5-(chloromethyl)-1-(4-methylphenyl)tetrazole?
5-(chloromethyl)-1-(4-methylphenyl)tetrazole has a molecular weight of 208.65 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 3165841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).