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

C12H12F3N3S — CID 65271134

IUPAC3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3S/c1-2-10-17-11(19-18-10)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyOBZSVWOKCUJMHM-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.73
Rot. Bonds4

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

3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271134) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271134
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H12F3N3S/c1-2-10-17-11(19-18-10)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyOBZSVWOKCUJMHM-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)-2-methylpropyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 70975277
N-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 70975288
3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
CID 3920694
3-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-1,2,4-thiadiazol-5-amine
CID 8065271
4-methyl-N-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,5-triazin-2-amine
CID 76315887
3-[4-(Trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-amine
CID 43556119
3-(3-(Trifluoromethyl)phenyl)-1,2,4-thiadiazol-5-amine
CID 43556074
3-(3,5-difluorophenyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 65269255
N-ethyl-3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
CID 65269146
N-Ethyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 12725098
3-[(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 3294458
3-[(4-fluorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 4558899

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 65271134) is 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is CCc1nsc(NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is OBZSVWOKCUJMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-10-17-11(19-18-10)16-7-8-4-3-5-9(6-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 287.31 g/mol, XLogP of 3.73, 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-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).