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

C10H5BrClF3N2OS — CID 22229250

IUPAC5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESFC(F)(F)Oc1ccc(-c2nsc(CBr)n2)cc1Cl
InChIInChI=1S/C10H5BrClF3N2OS/c11-4-8-16-9(17-19-8)5-1-2-7(6(12)3-5)18-10(13,14)15/h1-3H,4H2
InChIKeyWDHDWBHOEPNEFH-UHFFFAOYSA-N
MW373.58 g/mol
LogP4.65
Rot. Bonds3

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

5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (PubChem CID 22229250) has the molecular formula C10H5BrClF3N2OS and a molecular weight of 373.58 g/mol. Its IUPAC name is 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
PubChem CID22229250
Molecular FormulaC10H5BrClF3N2OS
Molecular Weight373.58 g/mol
Exact Mass371.89
IUPAC Name5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESFC(F)(F)Oc1ccc(-c2nsc(CBr)n2)cc1Cl
InChIInChI=1S/C10H5BrClF3N2OS/c11-4-8-16-9(17-19-8)5-1-2-7(6(12)3-5)18-10(13,14)15/h1-3H,4H2
InChIKeyWDHDWBHOEPNEFH-UHFFFAOYSA-N
XLogP4.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Bromomethyl-3-(4-trifluoromethoxyphenyl)[1,2,4]thiadiazole
CID 16756659
3-Bromomethyl-5-(4-trifluoromethoxyphenyl)[1,2,4]thiadiazole
CID 16756776
3-[4-(Difluoromethoxy)phenyl]-5-methyl-1,2,4-thiadiazole
CID 20595459
5-Methyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 20595472
Ethyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylate
CID 21018911
[3-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanol
CID 22229274
3-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
CID 22229277
5-(Chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 22229305
3-Bromo-5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
CID 57824511
5-Chloro-3-(4-(trifluoromethoxy)phenyl)-1,2,4-thiadiazole
CID 71187320
[3-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methanethiol
CID 141117204
Methylidene-[[5-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-3-yl]methyl]-lambda3-bromane
CID 143044872

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (CID 22229250) is 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is FC(F)(F)Oc1ccc(-c2nsc(CBr)n2)cc1Cl.
What is the InChIKey of 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The InChIKey is WDHDWBHOEPNEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClF3N2OS/c11-4-8-16-9(17-19-8)5-1-2-7(6(12)3-5)18-10(13,14)15/h1-3H,4H2.
What are the key properties of 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole has a molecular weight of 373.58 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 22229250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).