1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one

C9H14BrN3O2 — CID 106461758

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
SMILESCCC(O)(CC)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H14BrN3O2/c1-4-9(15,5-2)7(14)6-8(10)11-12-13(6)3/h15H,4-5H2,1-3H3
InChIKeyUGYSPBCMNVDEOE-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.31
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one

1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one (PubChem CID 106461758) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
PubChem CID106461758
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
SMILESCCC(O)(CC)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H14BrN3O2/c1-4-9(15,5-2)7(14)6-8(10)11-12-13(6)3/h15H,4-5H2,1-3H3
InChIKeyUGYSPBCMNVDEOE-UHFFFAOYSA-N
XLogP1.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
CID 106461615
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
CID 106461716
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
5-bromo-N-cyano-3-methyltriazole-4-carboxamide
CID 130597545
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
(5-bromo-3-methyltriazol-4-yl)-(1-ethoxycyclopentyl)methanone
CID 106461726

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one (CID 106461758) is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one is CCC(O)(CC)C(=O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one?
The InChIKey is UGYSPBCMNVDEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-4-9(15,5-2)7(14)6-8(10)11-12-13(6)3/h15H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one?
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one has a molecular weight of 276.13 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one is sourced from PubChem (CID 106461758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).