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

C5H2F3N3S — CID 107306014

IUPAC2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile
SMILESN#CCc1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H2F3N3S/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1H2
InChIKeyUJGYROFSTPUXDX-UHFFFAOYSA-N
MW193.15 g/mol
LogP1.62
Rot. Bonds1

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

2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile (PubChem CID 107306014) has the molecular formula C5H2F3N3S and a molecular weight of 193.15 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile
PubChem CID107306014
Molecular FormulaC5H2F3N3S
Molecular Weight193.15 g/mol
Exact Mass192.99
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile
SMILESN#CCc1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H2F3N3S/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1H2
InChIKeyUJGYROFSTPUXDX-UHFFFAOYSA-N
XLogP1.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Bis(2,2,3,3,4,4,5,5-octafluorobutyl)-1,2,4-thiadiazole
CID 12182312
5-Methyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 20718414
3-Methyl-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 23528318
5-Tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 58432432
5-Propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 59300522
CID 59497977
CID 59497977
5-Ethyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 68235669
3-Cyclopropyl-5-(trifluoromethyl)-1,2,4-thiadiazole
CID 91155524
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
Ethane;5-methyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 144394777

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile (CID 107306014) is 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile is N#CCc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile?
The InChIKey is UJGYROFSTPUXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3N3S/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1H2.
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile?
2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile has a molecular weight of 193.15 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetonitrile is sourced from PubChem (CID 107306014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).