3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one

C11H20N4O2 — CID 116593803

IUPAC3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
SMILESCCn1ncnc1CC(=O)C(N)CCCOC
InChIInChI=1S/C11H20N4O2/c1-3-15-11(13-8-14-15)7-10(16)9(12)5-4-6-17-2/h8-9H,3-7,12H2,1-2H3
InChIKeyYUKYUNRTHRZRQS-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.16
Rot. Bonds8

About 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one

3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one (PubChem CID 116593803) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
PubChem CID116593803
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
SMILESCCn1ncnc1CC(=O)C(N)CCCOC
InChIInChI=1S/C11H20N4O2/c1-3-15-11(13-8-14-15)7-10(16)9(12)5-4-6-17-2/h8-9H,3-7,12H2,1-2H3
InChIKeyYUKYUNRTHRZRQS-UHFFFAOYSA-N
XLogP0.16
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.16
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

3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116593901
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
[1-(2-ethyl-1,2,4-triazol-3-yl)-5-methoxypentan-2-yl]hydrazine
CID 105225076
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591587
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
3-amino-6-methoxy-1-(1,3-thiazol-5-yl)hexan-2-one
CID 116593776
3-amino-5-methoxy-1-(1-propylimidazol-2-yl)pentan-2-one
CID 116567317

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one (CID 116593803) is 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one is CCn1ncnc1CC(=O)C(N)CCCOC.
What is the InChIKey of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one?
The InChIKey is YUKYUNRTHRZRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-15-11(13-8-14-15)7-10(16)9(12)5-4-6-17-2/h8-9H,3-7,12H2,1-2H3.
What are the key properties of 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one?
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one has a molecular weight of 240.31 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one is sourced from PubChem (CID 116593803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).