2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C13H18N4O — CID 82479526

IUPAC2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1cc(C)cc(C)c1-c1n[nH]c(CCN)n1
InChIInChI=1S/C13H18N4O/c1-8-6-9(2)12(10(7-8)18-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyFKDDEMBTVLYTFV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.60
Rot. Bonds4

About 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 82479526) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID82479526
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1cc(C)cc(C)c1-c1n[nH]c(CCN)n1
InChIInChI=1S/C13H18N4O/c1-8-6-9(2)12(10(7-8)18-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)
InChIKeyFKDDEMBTVLYTFV-UHFFFAOYSA-N
XLogP1.60
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 66486746
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
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96669762
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108
2-[3-(4-tert-butyl-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82483721
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103083999
3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole
CID 65432295
5-propyl-3-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
CID 61336925
5-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569309
[2-(2-methoxy-4,6-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 116868171
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 82479526) is 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is COc1cc(C)cc(C)c1-c1n[nH]c(CCN)n1.
What is the InChIKey of 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is FKDDEMBTVLYTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-6-9(2)12(10(7-8)18-3)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-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 82479526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).