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

C11H14F3N5S — CID 107304515

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N5S/c1-2-8(7-15)18-3-5-19(6-4-18)10-16-9(17-20-10)11(12,13)14/h8H,2-6H2,1H3
InChIKeyFUNUSUZDECSMCC-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.98
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile (PubChem CID 107304515) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile
PubChem CID107304515
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N5S/c1-2-8(7-15)18-3-5-19(6-4-18)10-16-9(17-20-10)11(12,13)14/h8H,2-6H2,1H3
InChIKeyFUNUSUZDECSMCC-UHFFFAOYSA-N
XLogP1.98
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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-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
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]-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-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile (CID 107304515) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile is CCC(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]butanenitrile?
The InChIKey is FUNUSUZDECSMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c1-2-8(7-15)18-3-5-19(6-4-18)10-16-9(17-20-10)11(12,13)14/h8H,2-6H2,1H3.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]butanenitrile has a molecular weight of 305.33 g/mol, XLogP of 1.98, 3 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]butanenitrile is sourced from PubChem (CID 107304515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).