5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole

C11H13ClN4O3 — CID 43247247

IUPAC5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole
SMILESCOc1cc(-n2nnnc2CCl)cc(OC)c1OC
InChIInChI=1S/C11H13ClN4O3/c1-17-8-4-7(5-9(18-2)11(8)19-3)16-10(6-12)13-14-15-16/h4-5H,6H2,1-3H3
InChIKeyRUQPLDLNIJCTGH-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.43
Rot. Bonds5

About 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole

5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole (PubChem CID 43247247) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole
PubChem CID43247247
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole
SMILESCOc1cc(-n2nnnc2CCl)cc(OC)c1OC
InChIInChI=1S/C11H13ClN4O3/c1-17-8-4-7(5-9(18-2)11(8)19-3)16-10(6-12)13-14-15-16/h4-5H,6H2,1-3H3
InChIKeyRUQPLDLNIJCTGH-UHFFFAOYSA-N
XLogP1.43
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4,5-trimethoxyphenyl)tetrazole?
The IUPAC name of 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole (CID 43247247) is 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole is COc1cc(-n2nnnc2CCl)cc(OC)c1OC.
What is the InChIKey of 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole?
The InChIKey is RUQPLDLNIJCTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-17-8-4-7(5-9(18-2)11(8)19-3)16-10(6-12)13-14-15-16/h4-5H,6H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole?
5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole has a molecular weight of 284.70 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole is sourced from PubChem (CID 43247247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).