2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine

C11H13FN4O — CID 113453797

IUPAC2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CC(N)c2ncn[nH]2)c1F
InChIInChI=1S/C11H13FN4O/c1-17-9-4-2-3-7(10(9)12)5-8(13)11-14-6-15-16-11/h2-4,6,8H,5,13H2,1H3,(H,14,15,16)
InChIKeyWKPMHUMLLDIMAT-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.19
Rot. Bonds4

About 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine

2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 113453797) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID113453797
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cccc(CC(N)c2ncn[nH]2)c1F
InChIInChI=1S/C11H13FN4O/c1-17-9-4-2-3-7(10(9)12)5-8(13)11-14-6-15-16-11/h2-4,6,8H,5,13H2,1H3,(H,14,15,16)
InChIKeyWKPMHUMLLDIMAT-UHFFFAOYSA-N
XLogP1.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65362662
1-(3-chloro-2-pyridinyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 103443769
2-(2-fluoro-3-methoxyphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105035477
1-(2-ethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035625
1-(3-bromo-2-methylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035605
2-(2-fluoro-3-methoxyphenyl)-1-(1-methylimidazol-2-yl)ethanamine
CID 113453816
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
2-(2-fluoro-3-methoxyphenyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 105035571
1-(2-bromo-3-fluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035659
2-(2-fluoro-3-methoxyphenyl)-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105180632
2-(2-fluoro-3-methoxyphenyl)-1-(thiadiazol-5-yl)ethanamine
CID 105180643
1-(2,3-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 105035587

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 113453797) is 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is COc1cccc(CC(N)c2ncn[nH]2)c1F.
What is the InChIKey of 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is WKPMHUMLLDIMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-17-9-4-2-3-7(10(9)12)5-8(13)11-14-6-15-16-11/h2-4,6,8H,5,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 236.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 113453797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).