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

C6H8F3N3OS — CID 107304693

IUPAC3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)4-11-5(14-12-4)10-2-1-3-13/h13H,1-3H2,(H,10,11,12)
InChIKeyXGNUFLZAQKXSOF-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.35
Rot. Bonds4

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

3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol (PubChem CID 107304693) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
PubChem CID107304693
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)4-11-5(14-12-4)10-2-1-3-13/h13H,1-3H2,(H,10,11,12)
InChIKeyXGNUFLZAQKXSOF-UHFFFAOYSA-N
XLogP1.35
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol (CID 107304693) is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol is OCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol?
The InChIKey is XGNUFLZAQKXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)4-11-5(14-12-4)10-2-1-3-13/h13H,1-3H2,(H,10,11,12).
What are the key properties of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol?
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol has a molecular weight of 227.21 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 107304693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).