1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C13H14N4O — CID 54884827

IUPAC1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C13H14N4O/c1-9(14-7-13-15-8-16-17-13)12-6-10-4-2-3-5-11(10)18-12/h2-6,8-9,14H,7H2,1H3,(H,15,16,17)
InChIKeyXTHLGLBONVSCHV-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.40
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54884827) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54884827
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C13H14N4O/c1-9(14-7-13-15-8-16-17-13)12-6-10-4-2-3-5-11(10)18-12/h2-6,8-9,14H,7H2,1H3,(H,15,16,17)
InChIKeyXTHLGLBONVSCHV-UHFFFAOYSA-N
XLogP2.40
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methoxy-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60979032
1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885120
2-[[1-(1-benzofuran-2-yl)ethylamino]methyl]phenol
CID 43722013
N-[1-(1-benzofuran-2-yl)ethyl]hexan-1-amine
CID 43080080
1-pyridin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978592
1-(1-benzofuran-2-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 104578514
1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978097
1-(1-benzofuran-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55387147
2-[[1-(1-benzofuran-2-yl)ethylamino]methyl]aniline
CID 66387855
1-(1-benzofuran-2-yl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43722034
1-(1-benzofuran-2-yl)-N-[(3-ethyl-2-pyridinyl)methyl]ethanamine
CID 82733301
3-[1-(1-benzofuran-2-yl)ethylamino]propan-1-ol
CID 43182921

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54884827) is 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is XTHLGLBONVSCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(14-7-13-15-8-16-17-13)12-6-10-4-2-3-5-11(10)18-12/h2-6,8-9,14H,7H2,1H3,(H,15,16,17).
What are the key properties of 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 242.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54884827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).