2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C24H19N3O2S2 — CID 15879978

IUPAC2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19N3O2S2/c28-21(18-10-4-1-5-11-18)16-30-23-25-26-24(27(23)20-14-8-3-9-15-20)31-17-22(29)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyAZEARQABGSPYCD-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.22
Rot. Bonds9

About 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 15879978) has the molecular formula C24H19N3O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID15879978
Molecular FormulaC24H19N3O2S2
Molecular Weight445.57 g/mol
Exact Mass445.09
IUPAC Name2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19N3O2S2/c28-21(18-10-4-1-5-11-18)16-30-23-25-26-24(27(23)20-14-8-3-9-15-20)31-17-22(29)19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeyAZEARQABGSPYCD-UHFFFAOYSA-N
XLogP5.22
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
N'-[amino-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 126515165
1-(4-chlorophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218930
6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 5200143
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 21371259
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043399
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1169785
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 21371197

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 15879978) is 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is O=C(CSc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is AZEARQABGSPYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S2/c28-21(18-10-4-1-5-11-18)16-30-23-25-26-24(27(23)20-14-8-3-9-15-20)31-17-22(29)19-12-6-2-7-13-19/h1-15H,16-17H2.
What are the key properties of 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 445.57 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 15879978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).