2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole

C7H4ClF3N4S — CID 80617559

IUPAC2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1cnn(-c2nnc(CCl)s2)c1
InChIInChI=1S/C7H4ClF3N4S/c8-1-5-13-14-6(16-5)15-3-4(2-12-15)7(9,10)11/h2-3H,1H2
InChIKeyPHAYCFKACXWSQE-UHFFFAOYSA-N
MW268.65 g/mol
LogP2.48
Rot. Bonds2

About 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole

2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole (PubChem CID 80617559) has the molecular formula C7H4ClF3N4S and a molecular weight of 268.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole
PubChem CID80617559
Molecular FormulaC7H4ClF3N4S
Molecular Weight268.65 g/mol
Exact Mass267.98
IUPAC Name2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1cnn(-c2nnc(CCl)s2)c1
InChIInChI=1S/C7H4ClF3N4S/c8-1-5-13-14-6(16-5)15-3-4(2-12-15)7(9,10)11/h2-3H,1H2
InChIKeyPHAYCFKACXWSQE-UHFFFAOYSA-N
XLogP2.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.48
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 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole (CID 80617559) is 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole is FC(F)(F)c1cnn(-c2nnc(CCl)s2)c1.
What is the InChIKey of 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole?
The InChIKey is PHAYCFKACXWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N4S/c8-1-5-13-14-6(16-5)15-3-4(2-12-15)7(9,10)11/h2-3H,1H2.
What are the key properties of 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole?
2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole has a molecular weight of 268.65 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 80617559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).