3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one

C13H24N4O2 — CID 116593901

IUPAC3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C13H24N4O2/c1-10(2)8-17-13(15-9-16-17)7-12(18)11(14)5-4-6-19-3/h9-11H,4-8,14H2,1-3H3
InChIKeyYPRGJNCGAKTVNC-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.80
Rot. Bonds9

About 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one

3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one (PubChem CID 116593901) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one.

Molecular Properties

Compound Name3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
PubChem CID116593901
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C13H24N4O2/c1-10(2)8-17-13(15-9-16-17)7-12(18)11(14)5-4-6-19-3/h9-11H,4-8,14H2,1-3H3
InChIKeyYPRGJNCGAKTVNC-UHFFFAOYSA-N
XLogP0.80
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.80
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-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
CID 116593803
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
5-ethoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-amine
CID 105160833
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 113468138
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
N-ethyl-4-(2-methoxyethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 102928376
1-(3-aminooxolan-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116579742

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The IUPAC name of 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one (CID 116593901) is 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one.
What is the SMILES notation for 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The canonical SMILES for 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one is COCCCC(N)C(=O)Cc1ncnn1CC(C)C.
What is the InChIKey of 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The InChIKey is YPRGJNCGAKTVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-10(2)8-17-13(15-9-16-17)7-12(18)11(14)5-4-6-19-3/h9-11H,4-8,14H2,1-3H3.
What are the key properties of 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one has a molecular weight of 268.36 g/mol, XLogP of 0.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one is sourced from PubChem (CID 116593901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).