N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C12H18F3N3OS — CID 107305086

IUPACN-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCC1(CC)CC(Nc2nc(C(F)(F)F)ns2)CCO1
InChIInChI=1S/C12H18F3N3OS/c1-3-11(4-2)7-8(5-6-19-11)16-10-17-9(18-20-10)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyXTIITJPGYKPIPI-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.71
Rot. Bonds4

About N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305086) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305086
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC NameN-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCC1(CC)CC(Nc2nc(C(F)(F)F)ns2)CCO1
InChIInChI=1S/C12H18F3N3OS/c1-3-11(4-2)7-8(5-6-19-11)16-10-17-9(18-20-10)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyXTIITJPGYKPIPI-UHFFFAOYSA-N
XLogP3.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305086) is N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCC1(CC)CC(Nc2nc(C(F)(F)F)ns2)CCO1.
What is the InChIKey of N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is XTIITJPGYKPIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-3-11(4-2)7-8(5-6-19-11)16-10-17-9(18-20-10)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 309.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyloxan-4-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).