4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole

C15H13BrF3N5O — CID 50997243

IUPAC4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole
SMILESCc1nccnc1Oc1ccc2c(nnn2CCCC(F)(F)F)c1Br
InChIInChI=1S/C15H13BrF3N5O/c1-9-14(21-7-6-20-9)25-11-4-3-10-13(12(11)16)22-23-24(10)8-2-5-15(17,18)19/h3-4,6-7H,2,5,8H2,1H3
InChIKeyBGXLHYJMKHNRGG-UHFFFAOYSA-N
MW416.20 g/mol
LogP4.43
Rot. Bonds5

About 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole

4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole (PubChem CID 50997243) has the molecular formula C15H13BrF3N5O and a molecular weight of 416.20 g/mol. Its IUPAC name is 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole
PubChem CID50997243
Molecular FormulaC15H13BrF3N5O
Molecular Weight416.20 g/mol
Exact Mass415.03
IUPAC Name4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole
SMILESCc1nccnc1Oc1ccc2c(nnn2CCCC(F)(F)F)c1Br
InChIInChI=1S/C15H13BrF3N5O/c1-9-14(21-7-6-20-9)25-11-4-3-10-13(12(11)16)22-23-24(10)8-2-5-15(17,18)19/h3-4,6-7H,2,5,8H2,1H3
InChIKeyBGXLHYJMKHNRGG-UHFFFAOYSA-N
XLogP4.43
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole?
The IUPAC name of 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole (CID 50997243) is 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole.
What is the SMILES notation for 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole?
The canonical SMILES for 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole is Cc1nccnc1Oc1ccc2c(nnn2CCCC(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole?
The InChIKey is BGXLHYJMKHNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N5O/c1-9-14(21-7-6-20-9)25-11-4-3-10-13(12(11)16)22-23-24(10)8-2-5-15(17,18)19/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole?
4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole has a molecular weight of 416.20 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylpyrazin-2-yl)oxy-1-(4,4,4-trifluorobutyl)benzotriazole is sourced from PubChem (CID 50997243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).