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

C12H12F3N3S — CID 107304994

IUPACN-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1ccccc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H12F3N3S/c1-2-8-5-3-4-6-9(8)7-16-11-17-10(18-19-11)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyRJCRPDRDMJZMAW-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.73
Rot. Bonds4

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

N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304994) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304994
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC NameN-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCc1ccccc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H12F3N3S/c1-2-8-5-3-4-6-9(8)7-16-11-17-10(18-19-11)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18)
InChIKeyRJCRPDRDMJZMAW-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

3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305049
3-tert-butyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 133494195
N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304955
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304769
N-[[2-(aminomethyl)phenyl]methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65275887
N-[(2-methylpyrimidin-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304782
N-(2-ethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305185
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075
tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
CID 167961911
2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304326
N-(2-methylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304751

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304994) is N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCc1ccccc1CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RJCRPDRDMJZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-8-5-3-4-6-9(8)7-16-11-17-10(18-19-11)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,17,18).
What are the key properties of N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-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 N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).