2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine

C14H20N4OS — CID 63814940

IUPAC2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2n[nH]c(C)n2)c(C)c1
InChIInChI=1S/C14H20N4OS/c1-10-8-12(9-15-6-7-19-3)4-5-13(10)20-14-16-11(2)17-18-14/h4-5,8,15H,6-7,9H2,1-3H3,(H,16,17,18)
InChIKeySUYUJSYUNJJADI-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.31
Rot. Bonds7

About 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine

2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine (PubChem CID 63814940) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
PubChem CID63814940
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2n[nH]c(C)n2)c(C)c1
InChIInChI=1S/C14H20N4OS/c1-10-8-12(9-15-6-7-19-3)4-5-13(10)20-14-16-11(2)17-18-14/h4-5,8,15H,6-7,9H2,1-3H3,(H,16,17,18)
InChIKeySUYUJSYUNJJADI-UHFFFAOYSA-N
XLogP2.31
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864757
N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 55240414
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56828521
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485
N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 62580317
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114
N-[(3-methyl-4-pyrimidin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 63814636
2-methoxy-N-[[5-methyl-6-(4-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80640543
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890
N-(2-methoxyethyl)-4-[(2-methoxyethylamino)methyl]-N,2-dimethylaniline
CID 63060791
2-[4-[(2-methoxyethylamino)methyl]-2-methyl-N-propan-2-ylanilino]ethanol
CID 63070701
2-[4-[(2-methoxyethylamino)methyl]-N,2-dimethylanilino]ethanol
CID 63058822

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine (CID 63814940) is 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine is COCCNCc1ccc(Sc2n[nH]c(C)n2)c(C)c1.
What is the InChIKey of 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is SUYUJSYUNJJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-10-8-12(9-15-6-7-19-3)4-5-13(10)20-14-16-11(2)17-18-14/h4-5,8,15H,6-7,9H2,1-3H3,(H,16,17,18).
What are the key properties of 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine?
2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 292.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63814940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).