2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C7H9F3N2S — CID 59734410

IUPAC2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2S/c1-6(2,3)4-11-12-5(13-4)7(8,9)10/h1-3H3
InChIKeyWVENEJRZZUFKKZ-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.85
Rot. Bonds

About 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole

2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 59734410) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID59734410
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N2S/c1-6(2,3)4-11-12-5(13-4)7(8,9)10/h1-3H3
InChIKeyWVENEJRZZUFKKZ-UHFFFAOYSA-N
XLogP2.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 59734410) is 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole is CC(C)(C)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is WVENEJRZZUFKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-6(2,3)4-11-12-5(13-4)7(8,9)10/h1-3H3.
What are the key properties of 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 210.22 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 59734410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).