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

C8H8BrN3S — CID 65277452

IUPAC3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESN#CC(CBr)c1nc(C2CC2)ns1
InChIInChI=1S/C8H8BrN3S/c9-3-6(4-10)8-11-7(12-13-8)5-1-2-5/h5-6H,1-3H2
InChIKeySNMXXPSTPFRALE-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.42
Rot. Bonds3

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

3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile (PubChem CID 65277452) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile
PubChem CID65277452
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile
SMILESN#CC(CBr)c1nc(C2CC2)ns1
InChIInChI=1S/C8H8BrN3S/c9-3-6(4-10)8-11-7(12-13-8)5-1-2-5/h5-6H,1-3H2
InChIKeySNMXXPSTPFRALE-UHFFFAOYSA-N
XLogP2.42
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.42
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-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile (CID 65277452) is 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile is N#CC(CBr)c1nc(C2CC2)ns1.
What is the InChIKey of 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile?
The InChIKey is SNMXXPSTPFRALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c9-3-6(4-10)8-11-7(12-13-8)5-1-2-5/h5-6H,1-3H2.
What are the key properties of 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile?
3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile has a molecular weight of 258.14 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propanenitrile is sourced from PubChem (CID 65277452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).