2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one

C13H21BrN4O — CID 106461615

IUPAC2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
SMILESCn1nnc(Br)c1C(=O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C13H21BrN4O/c1-13(2,18-8-6-4-5-7-9-18)11(19)10-12(14)15-16-17(10)3/h4-9H2,1-3H3
InChIKeyDTXVIESHPGMIJT-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.41
Rot. Bonds3

About 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one

2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one (PubChem CID 106461615) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
PubChem CID106461615
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
SMILESCn1nnc(Br)c1C(=O)C(C)(C)N1CCCCCC1
InChIInChI=1S/C13H21BrN4O/c1-13(2,18-8-6-4-5-7-9-18)11(19)10-12(14)15-16-17(10)3/h4-9H2,1-3H3
InChIKeyDTXVIESHPGMIJT-UHFFFAOYSA-N
XLogP2.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
(1-aminocyclopentyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464088
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-piperidin-1-ylbutan-1-amine
CID 106462639
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclohexyl)methanone
CID 106461728
(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
CID 106461763
(2-aminocyclohexyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464163
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 114641095
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one (CID 106461615) is 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one is Cn1nnc(Br)c1C(=O)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one?
The InChIKey is DTXVIESHPGMIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-13(2,18-8-6-4-5-7-9-18)11(19)10-12(14)15-16-17(10)3/h4-9H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one?
2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one has a molecular weight of 329.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 106461615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).