1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone

C12H18N6O — CID 116583156

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone
SMILESCCCn1ccnc1CC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H18N6O/c1-2-5-17-7-4-14-12(17)8-11(19)10-9-18(6-3-13)16-15-10/h4,7,9H,2-3,5-6,8,13H2,1H3
InChIKeyITRXLIUULOAMCS-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.27
Rot. Bonds7

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

1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone (PubChem CID 116583156) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone
PubChem CID116583156
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone
SMILESCCCn1ccnc1CC(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H18N6O/c1-2-5-17-7-4-14-12(17)8-11(19)10-9-18(6-3-13)16-15-10/h4,7,9H,2-3,5-6,8,13H2,1H3
InChIKeyITRXLIUULOAMCS-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone (CID 116583156) is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone is CCCn1ccnc1CC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone?
The InChIKey is ITRXLIUULOAMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-2-5-17-7-4-14-12(17)8-11(19)10-9-18(6-3-13)16-15-10/h4,7,9H,2-3,5-6,8,13H2,1H3.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2-(1-propylimidazol-2-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)triazol-4-yl]-2-(1-propylimidazol-2-yl)ethanone is sourced from PubChem (CID 116583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).