4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole

C20H25BrN4O2 — CID 67607210

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole
SMILESCOc1c(C)cnc(COc2ccc3c(nnn3CC(C)(C)C)c2Br)c1C
InChIInChI=1S/C20H25BrN4O2/c1-12-9-22-14(13(2)19(12)26-6)10-27-16-8-7-15-18(17(16)21)23-24-25(15)11-20(3,4)5/h7-9H,10-11H2,1-6H3
InChIKeyDZJCVYJBYNWFEA-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.84
Rot. Bonds5

About 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole (PubChem CID 67607210) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole
PubChem CID67607210
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole
SMILESCOc1c(C)cnc(COc2ccc3c(nnn3CC(C)(C)C)c2Br)c1C
InChIInChI=1S/C20H25BrN4O2/c1-12-9-22-14(13(2)19(12)26-6)10-27-16-8-7-15-18(17(16)21)23-24-25(15)11-20(3,4)5/h7-9H,10-11H2,1-6H3
InChIKeyDZJCVYJBYNWFEA-UHFFFAOYSA-N
XLogP4.84
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole (CID 67607210) is 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole is COc1c(C)cnc(COc2ccc3c(nnn3CC(C)(C)C)c2Br)c1C.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole?
The InChIKey is DZJCVYJBYNWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-12-9-22-14(13(2)19(12)26-6)10-27-16-8-7-15-18(17(16)21)23-24-25(15)11-20(3,4)5/h7-9H,10-11H2,1-6H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole has a molecular weight of 433.35 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]benzotriazole is sourced from PubChem (CID 67607210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).