5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole

C9H11ClF3N3S — CID 107306217

IUPAC5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC1CCN(c2nc(C(F)(F)F)ns2)CC1Cl
InChIInChI=1S/C9H11ClF3N3S/c1-5-2-3-16(4-6(5)10)8-14-7(15-17-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyXBMWNUOZOUKWRY-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.01
Rot. Bonds1

About 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole

5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306217) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306217
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC Name5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCC1CCN(c2nc(C(F)(F)F)ns2)CC1Cl
InChIInChI=1S/C9H11ClF3N3S/c1-5-2-3-16(4-6(5)10)8-14-7(15-17-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyXBMWNUOZOUKWRY-UHFFFAOYSA-N
XLogP3.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.01
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 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306217) is 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is CC1CCN(c2nc(C(F)(F)F)ns2)CC1Cl.
What is the InChIKey of 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is XBMWNUOZOUKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c1-5-2-3-16(4-6(5)10)8-14-7(15-17-8)9(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 285.72 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylpiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).