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

C17H13BrFN3O2S — CID 24618659

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C17H13BrFN3O2S/c1-24-15-7-6-10(19)8-12(15)14(23)9-25-17-20-16(21-22-17)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,20,21,22)
InChIKeyZZBBYSMIZPSPNF-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.36
Rot. Bonds6

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

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 24618659) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID24618659
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C17H13BrFN3O2S/c1-24-15-7-6-10(19)8-12(15)14(23)9-25-17-20-16(21-22-17)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,20,21,22)
InChIKeyZZBBYSMIZPSPNF-UHFFFAOYSA-N
XLogP4.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)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 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 24618659) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is COc1ccc(F)cc1C(=O)CSc1n[nH]c(-c2ccccc2Br)n1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is ZZBBYSMIZPSPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-24-15-7-6-10(19)8-12(15)14(23)9-25-17-20-16(21-22-17)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,20,21,22).
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 422.28 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 24618659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).