4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole

C15H16BrN5O — CID 50997062

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3cnccn3)ccc21
InChIInChI=1S/C15H16BrN5O/c1-15(2,3)9-21-10-4-5-11(13(16)14(10)19-20-21)22-12-8-17-6-7-18-12/h4-8H,9H2,1-3H3
InChIKeyKLTWJEAVZCXQLO-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.82
Rot. Bonds3

About 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole (PubChem CID 50997062) has the molecular formula C15H16BrN5O and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole
PubChem CID50997062
Molecular FormulaC15H16BrN5O
Molecular Weight362.23 g/mol
Exact Mass361.05
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3cnccn3)ccc21
InChIInChI=1S/C15H16BrN5O/c1-15(2,3)9-21-10-4-5-11(13(16)14(10)19-20-21)22-12-8-17-6-7-18-12/h4-8H,9H2,1-3H3
InChIKeyKLTWJEAVZCXQLO-UHFFFAOYSA-N
XLogP3.82
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.82
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-pyrazin-2-yloxybenzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole (CID 50997062) is 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole is CC(C)(C)Cn1nnc2c(Br)c(Oc3cnccn3)ccc21.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole?
The InChIKey is KLTWJEAVZCXQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O/c1-15(2,3)9-21-10-4-5-11(13(16)14(10)19-20-21)22-12-8-17-6-7-18-12/h4-8H,9H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-pyrazin-2-yloxybenzotriazole has a molecular weight of 362.23 g/mol, XLogP of 3.82, 3 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-pyrazin-2-yloxybenzotriazole is sourced from PubChem (CID 50997062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).