2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine

C13H18N4OS — CID 66205453

IUPAC2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(-c2ccccc2SC)nn1
InChIInChI=1S/C13H18N4OS/c1-18-8-7-14-9-11-10-17(16-15-11)12-5-3-4-6-13(12)19-2/h3-6,10,14H,7-9H2,1-2H3
InChIKeyZAKJITIDJMCXFG-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.73
Rot. Bonds7

About 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66205453) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66205453
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(-c2ccccc2SC)nn1
InChIInChI=1S/C13H18N4OS/c1-18-8-7-14-9-11-10-17(16-15-11)12-5-3-4-6-13(12)19-2/h3-6,10,14H,7-9H2,1-2H3
InChIKeyZAKJITIDJMCXFG-UHFFFAOYSA-N
XLogP1.73
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.73
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-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine (CID 66205453) is 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine is COCCNCc1cn(-c2ccccc2SC)nn1.
What is the InChIKey of 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is ZAKJITIDJMCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-18-8-7-14-9-11-10-17(16-15-11)12-5-3-4-6-13(12)19-2/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(2-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 278.38 g/mol, XLogP of 1.73, 7 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-methylsulfanylphenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).