1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one

C8H14N4O2 — CID 116591027

IUPAC1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)COCCN
InChIInChI=1S/C8H14N4O2/c1-12-8(10-6-11-12)4-7(13)5-14-3-2-9/h6H,2-5,9H2,1H3
InChIKeyJQIYSCFOIBTBJV-UHFFFAOYSA-N
MW198.23 g/mol
LogP-1.10
Rot. Bonds6

About 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one

1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 116591027) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID116591027
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)COCCN
InChIInChI=1S/C8H14N4O2/c1-12-8(10-6-11-12)4-7(13)5-14-3-2-9/h6H,2-5,9H2,1H3
InChIKeyJQIYSCFOIBTBJV-UHFFFAOYSA-N
XLogP-1.10
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethoxy)-3-(1-propylimidazol-2-yl)propan-2-one
CID 116590952
1-(2-aminoethoxy)-3-(1-ethylimidazol-2-yl)propan-2-one
CID 116590833
5-methoxy-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 105109399
1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116549596
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116614448
1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116577742
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116608862
5-(methylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116555705
2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]oxyacetamide
CID 112673660
1-(2-aminoethoxy)-3-(1-propylbenzimidazol-2-yl)propan-2-one
CID 116591103

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (CID 116591027) is 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is Cn1ncnc1CC(=O)COCCN.
What is the InChIKey of 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is JQIYSCFOIBTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-12-8(10-6-11-12)4-7(13)5-14-3-2-9/h6H,2-5,9H2,1H3.
What are the key properties of 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 198.23 g/mol, XLogP of -1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 116591027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).