5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole

C18H19BrN4O — CID 54104786

IUPAC5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole
SMILESCCOC(C)n1nnnc1C(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19BrN4O/c1-3-24-13(2)23-18(20-21-22-23)17(19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,3H2,1-2H3
InChIKeyNCZBYGYEWSONCY-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.38
Rot. Bonds6

About 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole

5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole (PubChem CID 54104786) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole.

Molecular Properties

Compound Name5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole
PubChem CID54104786
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole
SMILESCCOC(C)n1nnnc1C(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19BrN4O/c1-3-24-13(2)23-18(20-21-22-23)17(19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,3H2,1-2H3
InChIKeyNCZBYGYEWSONCY-UHFFFAOYSA-N
XLogP4.38
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole?
The IUPAC name of 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole (CID 54104786) is 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole.
What is the SMILES notation for 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole?
The canonical SMILES for 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole is CCOC(C)n1nnnc1C(Br)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole?
The InChIKey is NCZBYGYEWSONCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-3-24-13(2)23-18(20-21-22-23)17(19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17H,3H2,1-2H3.
What are the key properties of 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole?
5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole has a molecular weight of 387.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole is sourced from PubChem (CID 54104786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).