1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone

C11H10BrN3O2S — CID 71864714

IUPAC1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
SMILESCS(=O)c1nncn1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2S/c1-18(17)11-14-13-7-15(11)6-10(16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyUTHOHORBZZAABM-UHFFFAOYSA-N
MW328.19 g/mol
LogP1.66
Rot. Bonds4

About 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone

1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone (PubChem CID 71864714) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
PubChem CID71864714
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
SMILESCS(=O)c1nncn1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2S/c1-18(17)11-14-13-7-15(11)6-10(16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyUTHOHORBZZAABM-UHFFFAOYSA-N
XLogP1.66
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone (CID 71864714) is 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone is CS(=O)c1nncn1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
The InChIKey is UTHOHORBZZAABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-18(17)11-14-13-7-15(11)6-10(16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone has a molecular weight of 328.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 71864714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).