N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H12F3N3OS — CID 107304876

IUPACN-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1cc(C(C)Nc2nc(C(F)(F)F)ns2)c(C)o1
InChIInChI=1S/C11H12F3N3OS/c1-5-4-8(7(3)18-5)6(2)15-10-16-9(17-19-10)11(12,13)14/h4,6H,1-3H3,(H,15,16,17)
InChIKeyALFHORBQBMAQJO-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.94
Rot. Bonds3

About N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304876) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304876
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1cc(C(C)Nc2nc(C(F)(F)F)ns2)c(C)o1
InChIInChI=1S/C11H12F3N3OS/c1-5-4-8(7(3)18-5)6(2)15-10-16-9(17-19-10)11(12,13)14/h4,6H,1-3H3,(H,15,16,17)
InChIKeyALFHORBQBMAQJO-UHFFFAOYSA-N
XLogP3.94
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304876) is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is Cc1cc(C(C)Nc2nc(C(F)(F)F)ns2)c(C)o1.
What is the InChIKey of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ALFHORBQBMAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-5-4-8(7(3)18-5)6(2)15-10-16-9(17-19-10)11(12,13)14/h4,6H,1-3H3,(H,15,16,17).
What are the key properties of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 291.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).