1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

C12H18N6O — CID 107501507

IUPAC1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H18N6O/c1-2-4-18-12(14-8-16-18)6-11(19)10-7-17(5-3-13)9-15-10/h7-9H,2-6,13H2,1H3
InChIKeyGHMOVAJIBLJPEI-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.27
Rot. Bonds7

About 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone

1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 107501507) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
PubChem CID107501507
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H18N6O/c1-2-4-18-12(14-8-16-18)6-11(19)10-7-17(5-3-13)9-15-10/h7-9H,2-6,13H2,1H3
InChIKeyGHMOVAJIBLJPEI-UHFFFAOYSA-N
XLogP0.27
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

pentyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499310
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 107501634
1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 115780095
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112194
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
[1-(2-aminoethyl)imidazol-4-yl]-(2-ethylpyrazol-3-yl)methanone
CID 107501467
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (CID 107501507) is 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is CCCn1ncnc1CC(=O)c1cn(CCN)cn1.
What is the InChIKey of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is GHMOVAJIBLJPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-2-4-18-12(14-8-16-18)6-11(19)10-7-17(5-3-13)9-15-10/h7-9H,2-6,13H2,1H3.
What are the key properties of 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 262.32 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 107501507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).