5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole

C13H13ClN2S — CID 65280071

IUPAC5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESClC(Cc1nc(C2CC2)ns1)c1ccccc1
InChIInChI=1S/C13H13ClN2S/c14-11(9-4-2-1-3-5-9)8-12-15-13(16-17-12)10-6-7-10/h1-5,10-11H,6-8H2
InChIKeyCZCODALSWBQJML-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.94
Rot. Bonds4

About 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole

5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 65280071) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID65280071
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESClC(Cc1nc(C2CC2)ns1)c1ccccc1
InChIInChI=1S/C13H13ClN2S/c14-11(9-4-2-1-3-5-9)8-12-15-13(16-17-12)10-6-7-10/h1-5,10-11H,6-8H2
InChIKeyCZCODALSWBQJML-UHFFFAOYSA-N
XLogP3.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole (CID 65280071) is 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole is ClC(Cc1nc(C2CC2)ns1)c1ccccc1.
What is the InChIKey of 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is CZCODALSWBQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-11(9-4-2-1-3-5-9)8-12-15-13(16-17-12)10-6-7-10/h1-5,10-11H,6-8H2.
What are the key properties of 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 264.78 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-2-phenylethyl)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).