2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one

C9H15BrN4O2 — CID 106464209

IUPAC2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one
SMILESCOCCCC(N)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4O2/c1-14-7(9(10)12-13-14)8(15)6(11)4-3-5-16-2/h6H,3-5,11H2,1-2H3
InChIKeyWSEOBEQLGOEZOL-UHFFFAOYSA-N
MW291.15 g/mol
LogP0.51
Rot. Bonds6

About 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one

2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one (PubChem CID 106464209) has the molecular formula C9H15BrN4O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one.

Molecular Properties

Compound Name2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one
PubChem CID106464209
Molecular FormulaC9H15BrN4O2
Molecular Weight291.15 g/mol
Exact Mass290.04
IUPAC Name2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one
SMILESCOCCCC(N)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4O2/c1-14-7(9(10)12-13-14)8(15)6(11)4-3-5-16-2/h6H,3-5,11H2,1-2H3
InChIKeyWSEOBEQLGOEZOL-UHFFFAOYSA-N
XLogP0.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one?
The IUPAC name of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one (CID 106464209) is 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one.
What is the SMILES notation for 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one?
The canonical SMILES for 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one is COCCCC(N)C(=O)c1c(Br)nnn1C.
What is the InChIKey of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one?
The InChIKey is WSEOBEQLGOEZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2/c1-14-7(9(10)12-13-14)8(15)6(11)4-3-5-16-2/h6H,3-5,11H2,1-2H3.
What are the key properties of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one?
2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one has a molecular weight of 291.15 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-5-methoxypentan-1-one is sourced from PubChem (CID 106464209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).