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

C6H4F3N3OS — CID 107306020

IUPAC3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
SMILESN#CC(CO)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H4F3N3OS/c7-6(8,9)5-11-4(14-12-5)3(1-10)2-13/h3,13H,2H2
InChIKeyNVFVHYDCQZWHIF-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.16
Rot. Bonds2

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

3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile (PubChem CID 107306020) has the molecular formula C6H4F3N3OS and a molecular weight of 223.18 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
PubChem CID107306020
Molecular FormulaC6H4F3N3OS
Molecular Weight223.18 g/mol
Exact Mass223.00
IUPAC Name3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile
SMILESN#CC(CO)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H4F3N3OS/c7-6(8,9)5-11-4(14-12-5)3(1-10)2-13/h3,13H,2H2
InChIKeyNVFVHYDCQZWHIF-UHFFFAOYSA-N
XLogP1.16
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Amino-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propan-1-ol
CID 107306029
3-Hydroxy-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65272927
2-(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
CID 65277323
2-(3-Ethyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
CID 65277324
3-Hydroxy-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277325
3-Hydroxy-2-(3-propyl-1,2,4-thiadiazol-5-yl)propanenitrile
CID 65277326
2-(3-Tert-butyl-1,2,4-thiadiazol-5-yl)-3-hydroxypropanenitrile
CID 65277327

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The IUPAC name of 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile (CID 107306020) is 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile is N#CC(CO)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
The InChIKey is NVFVHYDCQZWHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3OS/c7-6(8,9)5-11-4(14-12-5)3(1-10)2-13/h3,13H,2H2.
What are the key properties of 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile?
3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile has a molecular weight of 223.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanenitrile is sourced from PubChem (CID 107306020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).