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

C12H12F3N3OS — CID 107305029

IUPACN-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(C(C)Nc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C12H12F3N3OS/c1-7(8-3-5-9(19-2)6-4-8)16-11-17-10(18-20-11)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)
InChIKeyDJZJWOOYQZTVJX-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.74
Rot. Bonds4

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

N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305029) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305029
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(C(C)Nc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C12H12F3N3OS/c1-7(8-3-5-9(19-2)6-4-8)16-11-17-10(18-20-11)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)
InChIKeyDJZJWOOYQZTVJX-UHFFFAOYSA-N
XLogP3.74
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
CID 107304750
3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65276781
3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine
CID 133335502
3-(2-methoxyethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 133369815
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
CID 107648522
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
3-(4-methoxyphenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268591
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropan-2-amine
CID 58628220
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-1,3-benzothiazol-2-amine
CID 66241808
N-methoxy-1-(4-methoxyphenyl)ethanamine
CID 82706779
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
N-[1-(4-tert-butylphenyl)ethyl]-4-methoxyaniline
CID 10379104

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305029) is N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COc1ccc(C(C)Nc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is DJZJWOOYQZTVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-7(8-3-5-9(19-2)6-4-8)16-11-17-10(18-20-11)12(13,14)15/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 303.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).