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

C12H16F3N5S — CID 107304516

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C12H16F3N5S/c1-2-3-9(8-16)19-4-6-20(7-5-19)11-17-10(18-21-11)12(13,14)15/h9H,2-7H2,1H3
InChIKeyOMEISACBTCQLKO-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.37
Rot. Bonds4

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile (PubChem CID 107304516) has the molecular formula C12H16F3N5S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile
PubChem CID107304516
Molecular FormulaC12H16F3N5S
Molecular Weight319.36 g/mol
Exact Mass319.11
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile
SMILESCCCC(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C12H16F3N5S/c1-2-3-9(8-16)19-4-6-20(7-5-19)11-17-10(18-21-11)12(13,14)15/h9H,2-7H2,1H3
InChIKeyOMEISACBTCQLKO-UHFFFAOYSA-N
XLogP2.37
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-2,6-dimethylpiperazin-1-yl]acetonitrile
CID 126829220
3-Cyclopropyl-5-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
CID 75437319
3-cyclopropyl-5-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
CID 97330538
3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
CID 97330539
5-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304476
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-amine
CID 107304490
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butan-1-amine
CID 107304491
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304492
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304504
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile (CID 107304516) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile is CCCC(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile?
The InChIKey is OMEISACBTCQLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5S/c1-2-3-9(8-16)19-4-6-20(7-5-19)11-17-10(18-21-11)12(13,14)15/h9H,2-7H2,1H3.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile has a molecular weight of 319.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 107304516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).