1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H18BrN3O2S — CID 22333107

IUPAC1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)Oc1ccccc1-c1nc(SCC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C19H18BrN3O2S/c1-12(2)25-17-6-4-3-5-15(17)18-21-19(23-22-18)26-11-16(24)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyGBWAYKDGOJBROQ-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.00
Rot. Bonds7

About 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 22333107) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID22333107
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)Oc1ccccc1-c1nc(SCC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C19H18BrN3O2S/c1-12(2)25-17-6-4-3-5-15(17)18-21-19(23-22-18)26-11-16(24)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyGBWAYKDGOJBROQ-UHFFFAOYSA-N
XLogP5.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 22333107) is 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)Oc1ccccc1-c1nc(SCC(=O)c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GBWAYKDGOJBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-12(2)25-17-6-4-3-5-15(17)18-21-19(23-22-18)26-11-16(24)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 432.34 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 22333107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).