1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone

C9H13BrN4O3S — CID 106464214

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
SMILESCn1nnc(Br)c1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C9H13BrN4O3S/c1-14-8(9(10)12-13-14)7(15)4-6-5-18(16,17)3-2-11-6/h6,11H,2-5H2,1H3
InChIKeyCYAANYQRWNFFOJ-UHFFFAOYSA-N
MW337.20 g/mol
LogP-0.46
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone

1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone (PubChem CID 106464214) has the molecular formula C9H13BrN4O3S and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
PubChem CID106464214
Molecular FormulaC9H13BrN4O3S
Molecular Weight337.20 g/mol
Exact Mass335.99
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
SMILESCn1nnc(Br)c1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C9H13BrN4O3S/c1-14-8(9(10)12-13-14)7(15)4-6-5-18(16,17)3-2-11-6/h6,11H,2-5H2,1H3
InChIKeyCYAANYQRWNFFOJ-UHFFFAOYSA-N
XLogP-0.46
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone with MolForge

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 106464093
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 80520060
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(1-propylpyrazol-4-yl)ethanone
CID 116595366
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
CID 116595568
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-piperazin-1-ylethanone
CID 80519969
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
CID 106883102
4-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]-1,3,3-trimethylpiperazin-2-one
CID 80520802
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-pyrrolidin-1-ylethanone
CID 80520589
1-(1,1-dioxo-1,4-thiazinan-3-yl)dodecan-2-one
CID 116595448
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106302492
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone (CID 106464214) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone is Cn1nnc(Br)c1C(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
The InChIKey is CYAANYQRWNFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O3S/c1-14-8(9(10)12-13-14)7(15)4-6-5-18(16,17)3-2-11-6/h6,11H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone?
1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone has a molecular weight of 337.20 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone is sourced from PubChem (CID 106464214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).