5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole

C10H6BrF3N2OS — CID 16756659

IUPAC5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESFC(F)(F)Oc1ccc(-c2nsc(CBr)n2)cc1
InChIInChI=1S/C10H6BrF3N2OS/c11-5-8-15-9(16-18-8)6-1-3-7(4-2-6)17-10(12,13)14/h1-4H,5H2
InChIKeyHHHXYFXQEZXAKP-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.00
Rot. Bonds3

About 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole

5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (PubChem CID 16756659) has the molecular formula C10H6BrF3N2OS and a molecular weight of 339.14 g/mol. Its IUPAC name is 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
PubChem CID16756659
Molecular FormulaC10H6BrF3N2OS
Molecular Weight339.14 g/mol
Exact Mass337.93
IUPAC Name5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESFC(F)(F)Oc1ccc(-c2nsc(CBr)n2)cc1
InChIInChI=1S/C10H6BrF3N2OS/c11-5-8-15-9(16-18-8)6-1-3-7(4-2-6)17-10(12,13)14/h1-4H,5H2
InChIKeyHHHXYFXQEZXAKP-UHFFFAOYSA-N
XLogP4.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.00
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-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (CID 16756659) is 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is FC(F)(F)Oc1ccc(-c2nsc(CBr)n2)cc1.
What is the InChIKey of 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The InChIKey is HHHXYFXQEZXAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2OS/c11-5-8-15-9(16-18-8)6-1-3-7(4-2-6)17-10(12,13)14/h1-4H,5H2.
What are the key properties of 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole has a molecular weight of 339.14 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 16756659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).