1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone

C14H18N4O — CID 116583240

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)c2cn(CCN)nn2)c1
InChIInChI=1S/C14H18N4O/c1-10-3-4-11(2)12(7-10)8-14(19)13-9-18(6-5-15)17-16-13/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyMBGHKFZMCBXOGP-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.28
Rot. Bonds5

About 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone

1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone (PubChem CID 116583240) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
PubChem CID116583240
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)c2cn(CCN)nn2)c1
InChIInChI=1S/C14H18N4O/c1-10-3-4-11(2)12(7-10)8-14(19)13-9-18(6-5-15)17-16-13/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyMBGHKFZMCBXOGP-UHFFFAOYSA-N
XLogP1.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
CID 116583137
1-(2-aminoethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]triazole-4-carboxamide
CID 81360225
1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
CID 82818182
1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone
CID 116583156
1-[1-(2-aminoethyl)triazol-4-yl]-4-methylsulfonylbutan-1-one
CID 116583070
1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082324
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
2-(2,5-dimethylphenyl)-1-(4-ethylthiadiazol-5-yl)ethanone
CID 105081673
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 62538822
1-[(2,5-dimethylphenyl)methyl]triazol-4-amine
CID 79529269

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone (CID 116583240) is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)c2cn(CCN)nn2)c1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is MBGHKFZMCBXOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-3-4-11(2)12(7-10)8-14(19)13-9-18(6-5-15)17-16-13/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 258.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 116583240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).