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

C11H14F3N5S — CID 107304517

IUPAC2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N5S/c1-10(2,7-15)19-5-3-18(4-6-19)9-16-8(17-20-9)11(12,13)14/h3-6H2,1-2H3
InChIKeyMEUOWPQNRQHUHA-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.98
Rot. Bonds2

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

2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile (PubChem CID 107304517) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile
PubChem CID107304517
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC Name2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N5S/c1-10(2,7-15)19-5-3-18(4-6-19)9-16-8(17-20-9)11(12,13)14/h3-6H2,1-2H3
InChIKeyMEUOWPQNRQHUHA-UHFFFAOYSA-N
XLogP1.98
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304490
2-Methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304493
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanenitrile
CID 107304503
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304504
2-Methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304505
3-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304506
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanenitrile
CID 107304511
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetonitrile
CID 107304513
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile
CID 107304514
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile
CID 107304515
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile
CID 107304516
2-Methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanethioamide
CID 107304537

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile (CID 107304517) is 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile is CC(C)(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile?
The InChIKey is MEUOWPQNRQHUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c1-10(2,7-15)19-5-3-18(4-6-19)9-16-8(17-20-9)11(12,13)14/h3-6H2,1-2H3.
What are the key properties of 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile?
2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile has a molecular weight of 305.33 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 107304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).