2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C13H18N4O3 — CID 66486746

IUPAC2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1cc(-c2n[nH]c(CCN)n2)cc(OC)c1OC
InChIInChI=1S/C13H18N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyVGZIRWBWINHTEX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.00
Rot. Bonds6

About 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 66486746) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID66486746
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1cc(-c2n[nH]c(CCN)n2)cc(OC)c1OC
InChIInChI=1S/C13H18N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyVGZIRWBWINHTEX-UHFFFAOYSA-N
XLogP1.00
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 66486752
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 50877473
2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82481625
2-[3-(4-methoxy-2,3,5-trimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82484722
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108
2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82479526
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96669762
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 139017197
2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96663706
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]chromen-2-one
CID 71496181

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 66486746) is 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is COc1cc(-c2n[nH]c(CCN)n2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is VGZIRWBWINHTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 278.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 66486746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).