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

C12H18N4OS — CID 66206034

IUPAC2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C12H18N4OS/c1-17-6-4-13-8-12-9-16(15-14-12)5-2-11-3-7-18-10-11/h3,7,9-10,13H,2,4-6,8H2,1H3
InChIKeyNEXGPYGBZPAHIC-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.32
Rot. Bonds8

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

2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66206034) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine
PubChem CID66206034
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C12H18N4OS/c1-17-6-4-13-8-12-9-16(15-14-12)5-2-11-3-7-18-10-11/h3,7,9-10,13H,2,4-6,8H2,1H3
InChIKeyNEXGPYGBZPAHIC-UHFFFAOYSA-N
XLogP1.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine (CID 66206034) is 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine is COCCNCc1cn(CCc2ccsc2)nn1.
What is the InChIKey of 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is NEXGPYGBZPAHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-17-6-4-13-8-12-9-16(15-14-12)5-2-11-3-7-18-10-11/h3,7,9-10,13H,2,4-6,8H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 266.37 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66206034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).