[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone

C12H14N4O2 — CID 116583269

IUPAC[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H14N4O2/c1-18-11-5-3-2-4-9(11)12(17)10-8-16(7-6-13)15-14-10/h2-5,8H,6-7,13H2,1H3
InChIKeyIMLRDHXLMMEGMR-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.48
Rot. Bonds5

About [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone

[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone (PubChem CID 116583269) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
PubChem CID116583269
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H14N4O2/c1-18-11-5-3-2-4-9(11)12(17)10-8-16(7-6-13)15-14-10/h2-5,8H,6-7,13H2,1H3
InChIKeyIMLRDHXLMMEGMR-UHFFFAOYSA-N
XLogP0.48
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669834
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
CID 116583159
[1-(2-aminoethyl)triazol-4-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709398
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 142648062
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11438845
ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 116583240
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
CID 66226673
1-(2-aminoethyl)-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
CID 81407262

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone (CID 116583269) is [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1cn(CCN)nn1.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone?
The InChIKey is IMLRDHXLMMEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-11-5-3-2-4-9(11)12(17)10-8-16(7-6-13)15-14-10/h2-5,8H,6-7,13H2,1H3.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone?
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone has a molecular weight of 246.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 116583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).