N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine

C13H17FN4S — CID 66193695

IUPACN-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCSc2ccccc2F)nn1
InChIInChI=1S/C13H17FN4S/c1-2-15-9-11-10-18(17-16-11)7-8-19-13-6-4-3-5-12(13)14/h3-6,10,15H,2,7-9H2,1H3
InChIKeyAJXIMDPMLOLBIW-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.32
Rot. Bonds7

About N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine

N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66193695) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine
PubChem CID66193695
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC NameN-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCSc2ccccc2F)nn1
InChIInChI=1S/C13H17FN4S/c1-2-15-9-11-10-18(17-16-11)7-8-19-13-6-4-3-5-12(13)14/h3-6,10,15H,2,7-9H2,1H3
InChIKeyAJXIMDPMLOLBIW-UHFFFAOYSA-N
XLogP2.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine (CID 66193695) is N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCSc2ccccc2F)nn1.
What is the InChIKey of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is AJXIMDPMLOLBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-2-15-9-11-10-18(17-16-11)7-8-19-13-6-4-3-5-12(13)14/h3-6,10,15H,2,7-9H2,1H3.
What are the key properties of N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 280.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66193695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).