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

C18H17BrN4OS — CID 1414416

IUPAC2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C18H17BrN4OS/c1-2-23-17(13-5-9-15(20)10-6-13)21-22-18(23)25-11-16(24)12-3-7-14(19)8-4-12/h3-10H,2,11,20H2,1H3
InChIKeyLZVJATKOWZUBOO-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.28
Rot. Bonds6

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

2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 1414416) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID1414416
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C18H17BrN4OS/c1-2-23-17(13-5-9-15(20)10-6-13)21-22-18(23)25-11-16(24)12-3-7-14(19)8-4-12/h3-10H,2,11,20H2,1H3
InChIKeyLZVJATKOWZUBOO-UHFFFAOYSA-N
XLogP4.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione
CID 21371040
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7625684
1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644502
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 92644947
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (CID 1414416) is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(N)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is LZVJATKOWZUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-2-23-17(13-5-9-15(20)10-6-13)21-22-18(23)25-11-16(24)12-3-7-14(19)8-4-12/h3-10H,2,11,20H2,1H3.
What are the key properties of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 417.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 1414416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).