3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile

C6H6BrN3S — CID 65272929

IUPAC3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCc1nsc(C(C#N)CBr)n1
InChIInChI=1S/C6H6BrN3S/c1-4-9-6(11-10-4)5(2-7)3-8/h5H,2H2,1H3
InChIKeyKEHWJVAGFAHQBY-UHFFFAOYSA-N
MW232.11 g/mol
LogP1.85
Rot. Bonds2

About 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile

3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile (PubChem CID 65272929) has the molecular formula C6H6BrN3S and a molecular weight of 232.11 g/mol. Its IUPAC name is 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile
PubChem CID65272929
Molecular FormulaC6H6BrN3S
Molecular Weight232.11 g/mol
Exact Mass230.95
IUPAC Name3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESCc1nsc(C(C#N)CBr)n1
InChIInChI=1S/C6H6BrN3S/c1-4-9-6(11-10-4)5(2-7)3-8/h5H,2H2,1H3
InChIKeyKEHWJVAGFAHQBY-UHFFFAOYSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile (CID 65272929) is 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile is Cc1nsc(C(C#N)CBr)n1.
What is the InChIKey of 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The InChIKey is KEHWJVAGFAHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3S/c1-4-9-6(11-10-4)5(2-7)3-8/h5H,2H2,1H3.
What are the key properties of 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile?
3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile has a molecular weight of 232.11 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile is sourced from PubChem (CID 65272929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).