4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol

C8H12F3N3O2S — CID 106157627

IUPAC4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
SMILESCOCC(CCO)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3O2S/c1-16-4-5(2-3-15)12-7-13-6(14-17-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,13,14)
InChIKeyOWXULHQYDTUSLH-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.37
Rot. Bonds6

About 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol

4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol (PubChem CID 106157627) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
PubChem CID106157627
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
SMILESCOCC(CCO)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3O2S/c1-16-4-5(2-3-15)12-7-13-6(14-17-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,13,14)
InChIKeyOWXULHQYDTUSLH-UHFFFAOYSA-N
XLogP1.37
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The IUPAC name of 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol (CID 106157627) is 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol.
What is the SMILES notation for 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The canonical SMILES for 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol is COCC(CCO)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The InChIKey is OWXULHQYDTUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-16-4-5(2-3-15)12-7-13-6(14-17-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol has a molecular weight of 271.26 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol is sourced from PubChem (CID 106157627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).