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

C8H12BrN3O3S — CID 106464369

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCn1nnc(Br)c1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H12BrN3O3S/c1-8(2,16(4,14)15)6(13)5-7(9)10-11-12(5)3/h1-4H3
InChIKeyRMZBTYUVTSHMHW-UHFFFAOYSA-N
MW310.17 g/mol
LogP0.58
Rot. Bonds3

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

1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 106464369) has the molecular formula C8H12BrN3O3S and a molecular weight of 310.17 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID106464369
Molecular FormulaC8H12BrN3O3S
Molecular Weight310.17 g/mol
Exact Mass308.98
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCn1nnc(Br)c1C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H12BrN3O3S/c1-8(2,16(4,14)15)6(13)5-7(9)10-11-12(5)3/h1-4H3
InChIKeyRMZBTYUVTSHMHW-UHFFFAOYSA-N
XLogP0.58
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
CID 106461615
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
1-(4-chloro-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 115809135
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
CID 106461716
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
2-anilino-1-(5-bromo-3-methyltriazol-4-yl)ethanone
CID 106464076
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
5-bromo-N-cyano-3-methyltriazole-4-carboxamide
CID 130597545
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
(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-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one (CID 106464369) is 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one is Cn1nnc(Br)c1C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is RMZBTYUVTSHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3S/c1-8(2,16(4,14)15)6(13)5-7(9)10-11-12(5)3/h1-4H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one?
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 310.17 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 106464369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).