3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol

C6H8F3N3O2S — CID 107305027

IUPAC3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3O2S/c7-6(8,9)4-11-5(15-12-4)10-1-3(14)2-13/h3,13-14H,1-2H2,(H,10,11,12)
InChIKeyGMTJLRQIQIIHEA-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.32
Rot. Bonds4

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

3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol (PubChem CID 107305027) has the molecular formula C6H8F3N3O2S and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol
PubChem CID107305027
Molecular FormulaC6H8F3N3O2S
Molecular Weight243.21 g/mol
Exact Mass243.03
IUPAC Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3O2S/c7-6(8,9)4-11-5(15-12-4)10-1-3(14)2-13/h3,13-14H,1-2H2,(H,10,11,12)
InChIKeyGMTJLRQIQIIHEA-UHFFFAOYSA-N
XLogP0.32
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol (CID 107305027) is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol is OCC(O)CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol?
The InChIKey is GMTJLRQIQIIHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2S/c7-6(8,9)4-11-5(15-12-4)10-1-3(14)2-13/h3,13-14H,1-2H2,(H,10,11,12).
What are the key properties of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol?
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol has a molecular weight of 243.21 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 107305027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).