5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

C9H12ClF3N4S — CID 107306042

IUPAC5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCN(CCCl)CC2)n1
InChIInChI=1S/C9H12ClF3N4S/c10-1-2-16-3-5-17(6-4-16)8-14-7(15-18-8)9(11,12)13/h1-6H2
InChIKeyOHOAAUZOYYDRSS-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.92
Rot. Bonds3

About 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306042) has the molecular formula C9H12ClF3N4S and a molecular weight of 300.74 g/mol. Its IUPAC name is 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306042
Molecular FormulaC9H12ClF3N4S
Molecular Weight300.74 g/mol
Exact Mass300.04
IUPAC Name5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCN(CCCl)CC2)n1
InChIInChI=1S/C9H12ClF3N4S/c10-1-2-16-3-5-17(6-4-16)8-14-7(15-18-8)9(11,12)13/h1-6H2
InChIKeyOHOAAUZOYYDRSS-UHFFFAOYSA-N
XLogP1.92
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306042) is 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCN(CCCl)CC2)n1.
What is the InChIKey of 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is OHOAAUZOYYDRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4S/c10-1-2-16-3-5-17(6-4-16)8-14-7(15-18-8)9(11,12)13/h1-6H2.
What are the key properties of 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 300.74 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloroethyl)piperazin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).