3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine

C12H12F3N3S — CID 133427870

IUPAC3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(Nc2cccc(CC(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3S/c1-2-10-17-11(19-18-10)16-9-5-3-4-8(6-9)7-12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyFLXMSJVBGOCOJH-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.95
Rot. Bonds4

About 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine

3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133427870) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine
PubChem CID133427870
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(Nc2cccc(CC(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3S/c1-2-10-17-11(19-18-10)16-9-5-3-4-8(6-9)7-12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyFLXMSJVBGOCOJH-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(chloromethyl)phenyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277527
N-[(3-aminophenyl)methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65275975
3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine
CID 107304605
6-[3-(2,2,2-trifluoroethyl)anilino]pyridine-2-carbonitrile
CID 133392722
1-[5-(3-methylanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4051152
2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133425112
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 133425536
3-ethyl-N-(1-methyl-2,3-dihydroindol-6-yl)-1,2,4-thiadiazol-5-amine
CID 133435563
N-[2-(3-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133358278
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-2-methoxybenzoic acid
CID 107208965
N-[3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133335548

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine (CID 133427870) is 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine is CCc1nsc(Nc2cccc(CC(F)(F)F)c2)n1.
What is the InChIKey of 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is FLXMSJVBGOCOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-10-17-11(19-18-10)16-9-5-3-4-8(6-9)7-12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine?
3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 287.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133427870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).