4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol

C11H10F3N3OS — CID 107304807

IUPAC4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)9-16-10(19-17-9)15-6-5-7-1-3-8(18)4-2-7/h1-4,18H,5-6H2,(H,15,16,17)
InChIKeyVXPZBXNEWHJFIO-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.92
Rot. Bonds4

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

4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol (PubChem CID 107304807) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol
PubChem CID107304807
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)9-16-10(19-17-9)15-6-5-7-1-3-8(18)4-2-7/h1-4,18H,5-6H2,(H,15,16,17)
InChIKeyVXPZBXNEWHJFIO-UHFFFAOYSA-N
XLogP2.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107304692
2,2-difluoro-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
CID 106171882
N-[2-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304676
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075
N-(2-methylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304751
N',N'-dimethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304685
tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
CID 167961911
N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106124620
N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107305293
1-(4-aminophenyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305563
N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304994
1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid
CID 107498833

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol (CID 107304807) is 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol?
The InChIKey is VXPZBXNEWHJFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c12-11(13,14)9-16-10(19-17-9)15-6-5-7-1-3-8(18)4-2-7/h1-4,18H,5-6H2,(H,15,16,17).
What are the key properties of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol?
4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol has a molecular weight of 289.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]phenol is sourced from PubChem (CID 107304807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).