4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole

C14H19Br2N3O — CID 67605895

IUPAC4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCCCBr)ccc21
InChIInChI=1S/C14H19Br2N3O/c1-14(2,3)9-19-10-5-6-11(20-8-4-7-15)12(16)13(10)17-18-19/h5-6H,4,7-9H2,1-3H3
InChIKeySRKJPEHJYMFCRT-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.40
Rot. Bonds5

About 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole

4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole (PubChem CID 67605895) has the molecular formula C14H19Br2N3O and a molecular weight of 405.13 g/mol. Its IUPAC name is 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole
PubChem CID67605895
Molecular FormulaC14H19Br2N3O
Molecular Weight405.13 g/mol
Exact Mass402.99
IUPAC Name4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCCCBr)ccc21
InChIInChI=1S/C14H19Br2N3O/c1-14(2,3)9-19-10-5-6-11(20-8-4-7-15)12(16)13(10)17-18-19/h5-6H,4,7-9H2,1-3H3
InChIKeySRKJPEHJYMFCRT-UHFFFAOYSA-N
XLogP4.40
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole?
The IUPAC name of 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole (CID 67605895) is 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole.
What is the SMILES notation for 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole?
The canonical SMILES for 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(OCCCBr)ccc21.
What is the InChIKey of 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole?
The InChIKey is SRKJPEHJYMFCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N3O/c1-14(2,3)9-19-10-5-6-11(20-8-4-7-15)12(16)13(10)17-18-19/h5-6H,4,7-9H2,1-3H3.
What are the key properties of 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole?
4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole has a molecular weight of 405.13 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-bromopropoxy)-1-(2,2-dimethylpropyl)benzotriazole is sourced from PubChem (CID 67605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).