4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole

C17H18BrN3O — CID 67954974

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3ccccc3)ccc21
InChIInChI=1S/C17H18BrN3O/c1-17(2,3)11-21-13-9-10-14(15(18)16(13)19-20-21)22-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyYCRBXIFKHQLGRY-UHFFFAOYSA-N
MW360.26 g/mol
LogP5.03
Rot. Bonds3

About 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole (PubChem CID 67954974) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole
PubChem CID67954974
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3ccccc3)ccc21
InChIInChI=1S/C17H18BrN3O/c1-17(2,3)11-21-13-9-10-14(15(18)16(13)19-20-21)22-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyYCRBXIFKHQLGRY-UHFFFAOYSA-N
XLogP5.03
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.26
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole (CID 67954974) is 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole is CC(C)(C)Cn1nnc2c(Br)c(Oc3ccccc3)ccc21.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole?
The InChIKey is YCRBXIFKHQLGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-17(2,3)11-21-13-9-10-14(15(18)16(13)19-20-21)22-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole has a molecular weight of 360.26 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole is sourced from PubChem (CID 67954974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).