2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile

C7H6F3N3S — CID 130544437

IUPAC2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
SMILESCC(C)(C#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H6F3N3S/c1-6(2,3-11)5-12-4(13-14-5)7(8,9)10/h1-2H3
InChIKeyYOXJHNAAEGDBFL-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.36
Rot. Bonds1

About 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile

2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile (PubChem CID 130544437) has the molecular formula C7H6F3N3S and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
PubChem CID130544437
Molecular FormulaC7H6F3N3S
Molecular Weight221.21 g/mol
Exact Mass221.02
IUPAC Name2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
SMILESCC(C)(C#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H6F3N3S/c1-6(2,3-11)5-12-4(13-14-5)7(8,9)10/h1-2H3
InChIKeyYOXJHNAAEGDBFL-UHFFFAOYSA-N
XLogP2.36
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 58432432
5-Propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 59300522
5-Ethyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 68235669
3-Propyl-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 91804931
5-Methyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 135170702
5-Methyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 135170703
5-Tert-butyl-3-fluoro-1,2,4-thiadiazole
CID 146378409
2-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile
CID 107306014
3-Bromo-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
CID 107306026
2-Methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propan-1-amine
CID 130544605
(3-Methyl-[1,2,4]thiadiazol-5-yl)-acetonitrile
CID 12260131
3-Tert-butyl-5-methyl-1,2,4-thiadiazole
CID 59125550

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile (CID 130544437) is 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile is CC(C)(C#N)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The InChIKey is YOXJHNAAEGDBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3S/c1-6(2,3-11)5-12-4(13-14-5)7(8,9)10/h1-2H3.
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile has a molecular weight of 221.21 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile is sourced from PubChem (CID 130544437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).