1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C13H16N4O — CID 116577742

IUPAC1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C13H16N4O/c1-17-13(15-9-16-17)8-12(18)11-4-2-10(3-5-11)6-7-14/h2-5,9H,6-8,14H2,1H3
InChIKeyUWUCJUOITBILNT-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.74
Rot. Bonds5

About 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116577742) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID116577742
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C13H16N4O/c1-17-13(15-9-16-17)8-12(18)11-4-2-10(3-5-11)6-7-14/h2-5,9H,6-8,14H2,1H3
InChIKeyUWUCJUOITBILNT-UHFFFAOYSA-N
XLogP0.74
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
4-[2-(4-Tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 9438489
1-(4-Methylphenyl)-2-(1h-1,2,4-triazol-1-yl)ethanone
CID 739371
1-Phenyl-3-(1h-1,2,4-triazol-1-yl)propan-1-one
CID 3538278
1-(4-Methylphenyl)-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 32013691
3-benzoyl-4H-1,2,4-triazole
CID 12324723
1-(4-Methylphenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
CID 12960097
3-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-phenylpropan-1-one
CID 72881642
3-[Methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one
CID 84597604
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-oxo-4-phenylbutanamide
CID 86790794
3-acetyl-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 100047725

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 116577742) is 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is UWUCJUOITBILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-13(15-9-16-17)8-12(18)11-4-2-10(3-5-11)6-7-14/h2-5,9H,6-8,14H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 244.30 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).