5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole

C12H14Br2N4 — CID 79453033

IUPAC5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole
SMILESCC(CBr)(CBr)Cc1nnnn1-c1ccccc1
InChIInChI=1S/C12H14Br2N4/c1-12(8-13,9-14)7-11-15-16-17-18(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyRQJMLRZNNKCJIV-UHFFFAOYSA-N
MW374.08 g/mol
LogP3.00
Rot. Bonds5

About 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole

5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole (PubChem CID 79453033) has the molecular formula C12H14Br2N4 and a molecular weight of 374.08 g/mol. Its IUPAC name is 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole
PubChem CID79453033
Molecular FormulaC12H14Br2N4
Molecular Weight374.08 g/mol
Exact Mass371.96
IUPAC Name5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole
SMILESCC(CBr)(CBr)Cc1nnnn1-c1ccccc1
InChIInChI=1S/C12H14Br2N4/c1-12(8-13,9-14)7-11-15-16-17-18(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyRQJMLRZNNKCJIV-UHFFFAOYSA-N
XLogP3.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole?
The IUPAC name of 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole (CID 79453033) is 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole?
The canonical SMILES for 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole is CC(CBr)(CBr)Cc1nnnn1-c1ccccc1.
What is the InChIKey of 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole?
The InChIKey is RQJMLRZNNKCJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4/c1-12(8-13,9-14)7-11-15-16-17-18(11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole?
5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole has a molecular weight of 374.08 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-phenyltetrazole is sourced from PubChem (CID 79453033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).