[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine

C12H13F3N4S — CID 62054273

IUPAC[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)9-2-1-3-11(6-9)20-5-4-19-8-10(7-16)17-18-19/h1-3,6,8H,4-5,7,16H2
InChIKeyOMOUSPAOAXUQAV-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.55
Rot. Bonds5

About [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine

[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine (PubChem CID 62054273) has the molecular formula C12H13F3N4S and a molecular weight of 302.32 g/mol. Its IUPAC name is [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
PubChem CID62054273
Molecular FormulaC12H13F3N4S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Name[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H13F3N4S/c13-12(14,15)9-2-1-3-11(6-9)20-5-4-19-8-10(7-16)17-18-19/h1-3,6,8H,4-5,7,16H2
InChIKeyOMOUSPAOAXUQAV-UHFFFAOYSA-N
XLogP2.55
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-4-[(phenylsulfanyl)methyl]-1h-1,2,3-triazole
CID 16745960
4-[(Phenylsulfanyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-1h-1,2,3-triazole
CID 139593838
4-(Methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole
CID 68518432
1-[2-[4-[[3-(Trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine
CID 170636581
1-[(2R)-3-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]propyl]piperidine
CID 170636584
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]triazol-1-yl]ethanamine
CID 170636598
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine
CID 170636616
1-[2-[4-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethyl]piperidine
CID 170636618
[1-[2-(4-Fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine
CID 62053941
[1-[2-(2-Fluorophenyl)sulfanylethyl]triazol-4-yl]methanamine
CID 62053975
4-(2-Bromoethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
CID 62394061
4-(Chloromethyl)-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole
CID 62400260

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine (CID 62054273) is [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine is NCc1cn(CCSc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
The InChIKey is OMOUSPAOAXUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c13-12(14,15)9-2-1-3-11(6-9)20-5-4-19-8-10(7-16)17-18-19/h1-3,6,8H,4-5,7,16H2.
What are the key properties of [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine?
[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine has a molecular weight of 302.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62054273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).