3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C9H15BrN4 — CID 67425754

IUPAC3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)C1CNCc2nnc(Br)n21
InChIInChI=1S/C9H15BrN4/c1-9(2,3)6-4-11-5-7-12-13-8(10)14(6)7/h6,11H,4-5H2,1-3H3
InChIKeyVSVMSLMLGLDNDT-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.73
Rot. Bonds

About 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 67425754) has the molecular formula C9H15BrN4 and a molecular weight of 259.15 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID67425754
Molecular FormulaC9H15BrN4
Molecular Weight259.15 g/mol
Exact Mass258.05
IUPAC Name3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)C1CNCc2nnc(Br)n21
InChIInChI=1S/C9H15BrN4/c1-9(2,3)6-4-11-5-7-12-13-8(10)14(6)7/h6,11H,4-5H2,1-3H3
InChIKeyVSVMSLMLGLDNDT-UHFFFAOYSA-N
XLogP1.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 67425754) is 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(C)C1CNCc2nnc(Br)n21.
What is the InChIKey of 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is VSVMSLMLGLDNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4/c1-9(2,3)6-4-11-5-7-12-13-8(10)14(6)7/h6,11H,4-5H2,1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 259.15 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 67425754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).