2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H11F3N2S — CID 58689200

IUPAC2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)c1ccc(-c2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H11F3N2S/c1-7(2)8-3-5-9(6-4-8)10-16-17-11(18-10)12(13,14)15/h3-7H,1-2H3
InChIKeyPZRGJKHZZVKTCW-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.35
Rot. Bonds2

About 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 58689200) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID58689200
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC(C)c1ccc(-c2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H11F3N2S/c1-7(2)8-3-5-9(6-4-8)10-16-17-11(18-10)12(13,14)15/h3-7H,1-2H3
InChIKeyPZRGJKHZZVKTCW-UHFFFAOYSA-N
XLogP4.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 58689200) is 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CC(C)c1ccc(-c2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is PZRGJKHZZVKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-7(2)8-3-5-9(6-4-8)10-16-17-11(18-10)12(13,14)15/h3-7H,1-2H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 272.30 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 58689200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).