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

C17H14BrN3O2S — CID 7901478

IUPAC1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)cc1
InChIInChI=1S/C17H14BrN3O2S/c1-23-14-8-4-12(5-9-14)16-19-17(21-20-16)24-10-15(22)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyZXCDXNPQIODMSO-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.22
Rot. Bonds6

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

1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7901478) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7901478
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)cc1
InChIInChI=1S/C17H14BrN3O2S/c1-23-14-8-4-12(5-9-14)16-19-17(21-20-16)24-10-15(22)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyZXCDXNPQIODMSO-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7901478) is 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nc(SCC(=O)c3ccc(Br)cc3)n[nH]2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZXCDXNPQIODMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-23-14-8-4-12(5-9-14)16-19-17(21-20-16)24-10-15(22)11-2-6-13(18)7-3-11/h2-9H,10H2,1H3,(H,19,20,21).
What are the key properties of 1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 404.29 g/mol, XLogP of 4.22, 6 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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7901478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).