4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole

C17H19BrN4O — CID 50996893

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole
SMILESCc1cccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)n1
InChIInChI=1S/C17H19BrN4O/c1-11-6-5-7-14(19-11)23-13-9-8-12-16(15(13)18)20-21-22(12)10-17(2,3)4/h5-9H,10H2,1-4H3
InChIKeyJZYCQHKPPGOHQG-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.74
Rot. Bonds3

About 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole (PubChem CID 50996893) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole
PubChem CID50996893
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole
SMILESCc1cccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)n1
InChIInChI=1S/C17H19BrN4O/c1-11-6-5-7-14(19-11)23-13-9-8-12-16(15(13)18)20-21-22(12)10-17(2,3)4/h5-9H,10H2,1-4H3
InChIKeyJZYCQHKPPGOHQG-UHFFFAOYSA-N
XLogP4.74
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole (CID 50996893) is 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole is Cc1cccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)n1.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole?
The InChIKey is JZYCQHKPPGOHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c1-11-6-5-7-14(19-11)23-13-9-8-12-16(15(13)18)20-21-22(12)10-17(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole has a molecular weight of 375.27 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-methyl-2-pyridinyl)oxy]benzotriazole is sourced from PubChem (CID 50996893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).