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

C8H12BrN3O — CID 106461552

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3O/c1-4-5(2)7(13)6-8(9)10-11-12(6)3/h5H,4H2,1-3H3
InChIKeyYNQZKTRFGZPIAJ-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.81
Rot. Bonds3

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

1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one (PubChem CID 106461552) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
PubChem CID106461552
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H12BrN3O/c1-4-5(2)7(13)6-8(9)10-11-12(6)3/h5H,4H2,1-3H3
InChIKeyYNQZKTRFGZPIAJ-UHFFFAOYSA-N
XLogP1.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
CID 106461716
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
CID 106463370
4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
CID 106463463
5-bromo-N-cyano-3-methyltriazole-4-carboxamide
CID 130597545
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one (CID 106461552) is 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one?
The InChIKey is YNQZKTRFGZPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-4-5(2)7(13)6-8(9)10-11-12(6)3/h5H,4H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one?
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one has a molecular weight of 246.11 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one is sourced from PubChem (CID 106461552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).