N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine

C11H16N4S — CID 66194483

IUPACN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C11H16N4S/c1-2-12-7-11-8-15(14-13-11)5-3-10-4-6-16-9-10/h4,6,8-9,12H,2-3,5,7H2,1H3
InChIKeyXTFZDMFTOLZMNR-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.69
Rot. Bonds6

About N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine

N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66194483) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine
PubChem CID66194483
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C11H16N4S/c1-2-12-7-11-8-15(14-13-11)5-3-10-4-6-16-9-10/h4,6,8-9,12H,2-3,5,7H2,1H3
InChIKeyXTFZDMFTOLZMNR-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine (CID 66194483) is N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCc2ccsc2)nn1.
What is the InChIKey of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is XTFZDMFTOLZMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-2-12-7-11-8-15(14-13-11)5-3-10-4-6-16-9-10/h4,6,8-9,12H,2-3,5,7H2,1H3.
What are the key properties of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 236.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66194483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).