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

C6H8F3N3O2S — CID 107305012

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3O2S/c7-6(8,9)4-11-5(15-12-4)10-3(1-13)2-14/h3,13-14H,1-2H2,(H,10,11,12)
InChIKeyXRKQIVOEYOSINV-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.32
Rot. Bonds4

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

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol (PubChem CID 107305012) has the molecular formula C6H8F3N3O2S and a molecular weight of 243.21 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol
PubChem CID107305012
Molecular FormulaC6H8F3N3O2S
Molecular Weight243.21 g/mol
Exact Mass243.03
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol
SMILESOCC(CO)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3O2S/c7-6(8,9)4-11-5(15-12-4)10-3(1-13)2-14/h3,13-14H,1-2H2,(H,10,11,12)
InChIKeyXRKQIVOEYOSINV-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 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol (CID 107305012) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol is OCC(CO)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol?
The InChIKey is XRKQIVOEYOSINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2S/c7-6(8,9)4-11-5(15-12-4)10-3(1-13)2-14/h3,13-14H,1-2H2,(H,10,11,12).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-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 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1,3-diol is sourced from PubChem (CID 107305012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).