4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile

C12H9F3N4S — CID 107304750

IUPAC4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1nc(C(F)(F)F)ns1)c1ccc(C#N)cc1
InChIInChI=1S/C12H9F3N4S/c1-7(9-4-2-8(6-16)3-5-9)17-11-18-10(19-20-11)12(13,14)15/h2-5,7H,1H3,(H,17,18,19)
InChIKeyYLEAALPUKMYPCH-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.60
Rot. Bonds3

About 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile

4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile (PubChem CID 107304750) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
PubChem CID107304750
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1nc(C(F)(F)F)ns1)c1ccc(C#N)cc1
InChIInChI=1S/C12H9F3N4S/c1-7(9-4-2-8(6-16)3-5-9)17-11-18-10(19-20-11)12(13,14)15/h2-5,7H,1H3,(H,17,18,19)
InChIKeyYLEAALPUKMYPCH-UHFFFAOYSA-N
XLogP3.60
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305029
4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile
CID 138043177
3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65276781
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304986
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079
3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine
CID 133335502
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 65271687
4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile
CID 106192772
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
4-[1-[(6-methyl-2-pyridinyl)amino]ethyl]benzonitrile
CID 54936470

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile (CID 107304750) is 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile is CC(Nc1nc(C(F)(F)F)ns1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile?
The InChIKey is YLEAALPUKMYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c1-7(9-4-2-8(6-16)3-5-9)17-11-18-10(19-20-11)12(13,14)15/h2-5,7H,1H3,(H,17,18,19).
What are the key properties of 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile?
4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile has a molecular weight of 298.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 107304750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).