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

C8H12F3N3O2S — CID 114163491

IUPAC1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol
SMILESCOCC(O)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3O2S/c1-16-4-5(15)2-3-12-7-13-6(14-17-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,13,14)
InChIKeyIDTNNRKKXNJCRY-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.37
Rot. Bonds6

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

1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol (PubChem CID 114163491) has the molecular formula C8H12F3N3O2S and a molecular weight of 271.26 g/mol. Its IUPAC name is 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol
PubChem CID114163491
Molecular FormulaC8H12F3N3O2S
Molecular Weight271.26 g/mol
Exact Mass271.06
IUPAC Name1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol
SMILESCOCC(O)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3O2S/c1-16-4-5(15)2-3-12-7-13-6(14-17-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,13,14)
InChIKeyIDTNNRKKXNJCRY-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 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol (CID 114163491) is 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol is COCC(O)CCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol?
The InChIKey is IDTNNRKKXNJCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S/c1-16-4-5(15)2-3-12-7-13-6(14-17-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol?
1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-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 1-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-2-ol is sourced from PubChem (CID 114163491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).