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

C7H10F3N3OS — CID 114448036

IUPAC2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H10F3N3OS/c1-2-4(3-14)11-6-13-12-5(15-6)7(8,9)10/h4,14H,2-3H2,1H3,(H,11,13)
InChIKeyJYKPAJOXUWMGAG-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.74
Rot. Bonds4

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

2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (PubChem CID 114448036) has the molecular formula C7H10F3N3OS and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
PubChem CID114448036
Molecular FormulaC7H10F3N3OS
Molecular Weight241.24 g/mol
Exact Mass241.05
IUPAC Name2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H10F3N3OS/c1-2-4(3-14)11-6-13-12-5(15-6)7(8,9)10/h4,14H,2-3H2,1H3,(H,11,13)
InChIKeyJYKPAJOXUWMGAG-UHFFFAOYSA-N
XLogP1.74
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (CID 114448036) is 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is CCC(CO)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The InChIKey is JYKPAJOXUWMGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3OS/c1-2-4(3-14)11-6-13-12-5(15-6)7(8,9)10/h4,14H,2-3H2,1H3,(H,11,13).
What are the key properties of 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol has a molecular weight of 241.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is sourced from PubChem (CID 114448036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).