2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile

C7H9BrN4 — CID 84792518

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile
SMILESCn1nnc(Br)c1C(C)(C)C#N
InChIInChI=1S/C7H9BrN4/c1-7(2,4-9)5-6(8)10-11-12(5)3/h1-3H3
InChIKeyJYWAAFJUKBQAQY-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.38
Rot. Bonds1

About 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile

2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile (PubChem CID 84792518) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile
PubChem CID84792518
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile
SMILESCn1nnc(Br)c1C(C)(C)C#N
InChIInChI=1S/C7H9BrN4/c1-7(2,4-9)5-6(8)10-11-12(5)3/h1-3H3
InChIKeyJYWAAFJUKBQAQY-UHFFFAOYSA-N
XLogP1.38
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile (CID 84792518) is 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile is Cn1nnc(Br)c1C(C)(C)C#N.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile?
The InChIKey is JYWAAFJUKBQAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-7(2,4-9)5-6(8)10-11-12(5)3/h1-3H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile?
2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile has a molecular weight of 229.08 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile is sourced from PubChem (CID 84792518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).