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

C8H12F3N3OS — CID 107305155

IUPAC2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
SMILESCC(CO)C(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3OS/c1-4(3-15)5(2)12-7-13-6(14-16-7)8(9,10)11/h4-5,15H,3H2,1-2H3,(H,12,13,14)
InChIKeyJBMKQXYDWPQZGW-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.99
Rot. Bonds4

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

2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol (PubChem CID 107305155) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
PubChem CID107305155
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
SMILESCC(CO)C(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N3OS/c1-4(3-15)5(2)12-7-13-6(14-16-7)8(9,10)11/h4-5,15H,3H2,1-2H3,(H,12,13,14)
InChIKeyJBMKQXYDWPQZGW-UHFFFAOYSA-N
XLogP1.99
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol (CID 107305155) is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol is CC(CO)C(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The InChIKey is JBMKQXYDWPQZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-4(3-15)5(2)12-7-13-6(14-16-7)8(9,10)11/h4-5,15H,3H2,1-2H3,(H,12,13,14).
What are the key properties of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol has a molecular weight of 255.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol is sourced from PubChem (CID 107305155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).