1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone

C12H14N4O — CID 116583008

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
SMILESNCCn1cc(C(=O)Cc2ccccc2)nn1
InChIInChI=1S/C12H14N4O/c13-6-7-16-9-11(14-15-16)12(17)8-10-4-2-1-3-5-10/h1-5,9H,6-8,13H2
InChIKeyXNTZGVQFFNMMCZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.66
Rot. Bonds5

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

1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone (PubChem CID 116583008) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
PubChem CID116583008
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
SMILESNCCn1cc(C(=O)Cc2ccccc2)nn1
InChIInChI=1S/C12H14N4O/c13-6-7-16-9-11(14-15-16)12(17)8-10-4-2-1-3-5-10/h1-5,9H,6-8,13H2
InChIKeyXNTZGVQFFNMMCZ-UHFFFAOYSA-N
XLogP0.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
CID 116583137
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 116583240
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
2-(4-methoxyphenyl)-1-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]ethanone
CID 73347920
[1-(2-aminoethyl)triazol-4-yl]-(3-ethylphenyl)methanone
CID 116583159
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
CID 56666169
[1-(2-aminoethyl)triazol-4-yl]-(2-methoxyphenyl)methanone
CID 116583269
1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone
CID 116583156
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-[1-(2-aminoethyl)triazol-4-yl]oct-7-en-1-one
CID 107010906

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone (CID 116583008) is 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone is NCCn1cc(C(=O)Cc2ccccc2)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone?
The InChIKey is XNTZGVQFFNMMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-6-7-16-9-11(14-15-16)12(17)8-10-4-2-1-3-5-10/h1-5,9H,6-8,13H2.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone has a molecular weight of 230.27 g/mol, XLogP of 0.66, 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-phenylethanone is sourced from PubChem (CID 116583008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).