1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole

C15H13BrN4O2 — CID 4814581

IUPAC1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole
SMILESBrc1cccc(OCCOc2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C15H13BrN4O2/c16-12-2-1-3-15(10-12)22-9-8-21-14-6-4-13(5-7-14)20-11-17-18-19-20/h1-7,10-11H,8-9H2
InChIKeyZLWAROZANPDQDP-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.88
Rot. Bonds6

About 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole

1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole (PubChem CID 4814581) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole
PubChem CID4814581
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC Name1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole
SMILESBrc1cccc(OCCOc2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C15H13BrN4O2/c16-12-2-1-3-15(10-12)22-9-8-21-14-6-4-13(5-7-14)20-11-17-18-19-20/h1-7,10-11H,8-9H2
InChIKeyZLWAROZANPDQDP-UHFFFAOYSA-N
XLogP2.88
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole?
The IUPAC name of 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole (CID 4814581) is 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole.
What is the SMILES notation for 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole?
The canonical SMILES for 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole is Brc1cccc(OCCOc2ccc(-n3cnnn3)cc2)c1.
What is the InChIKey of 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole?
The InChIKey is ZLWAROZANPDQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2/c16-12-2-1-3-15(10-12)22-9-8-21-14-6-4-13(5-7-14)20-11-17-18-19-20/h1-7,10-11H,8-9H2.
What are the key properties of 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole?
1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole has a molecular weight of 361.20 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-bromophenoxy)ethoxy]phenyl]tetrazole is sourced from PubChem (CID 4814581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).