4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole

C16H17BrFN5O — CID 67607269

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3cncc(F)n3)ccc21
InChIInChI=1S/C16H17BrFN5O/c1-16(2,3)9-23-11-4-5-12(14(17)15(11)21-22-23)24-8-10-6-19-7-13(18)20-10/h4-7H,8-9H2,1-3H3
InChIKeyPTXMRXAVMPOIKF-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.75
Rot. Bonds4

About 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole (PubChem CID 67607269) has the molecular formula C16H17BrFN5O and a molecular weight of 394.25 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole
PubChem CID67607269
Molecular FormulaC16H17BrFN5O
Molecular Weight394.25 g/mol
Exact Mass393.06
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3cncc(F)n3)ccc21
InChIInChI=1S/C16H17BrFN5O/c1-16(2,3)9-23-11-4-5-12(14(17)15(11)21-22-23)24-8-10-6-19-7-13(18)20-10/h4-7H,8-9H2,1-3H3
InChIKeyPTXMRXAVMPOIKF-UHFFFAOYSA-N
XLogP3.75
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.75
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-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole (CID 67607269) is 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(OCc3cncc(F)n3)ccc21.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole?
The InChIKey is PTXMRXAVMPOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O/c1-16(2,3)9-23-11-4-5-12(14(17)15(11)21-22-23)24-8-10-6-19-7-13(18)20-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole has a molecular weight of 394.25 g/mol, XLogP of 3.75, 4 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-[(6-fluoropyrazin-2-yl)methoxy]benzotriazole is sourced from PubChem (CID 67607269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).