N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine

C8H13F3N4S — CID 116617505

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCSC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4S/c1-2-12-5-7-6-15(14-13-7)3-4-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyIYBOGKYHVNYUCK-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.64
Rot. Bonds6

About N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 116617505) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID116617505
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCSC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4S/c1-2-12-5-7-6-15(14-13-7)3-4-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyIYBOGKYHVNYUCK-UHFFFAOYSA-N
XLogP1.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine (CID 116617505) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCSC(F)(F)F)nn1.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is IYBOGKYHVNYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-2-12-5-7-6-15(14-13-7)3-4-16-8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 254.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 116617505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).