2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone

C21H19N3OS2 — CID 24522828

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(C(=O)CSc2nnc(Cc3ccccc3)n2C)sc2ccccc12
InChIInChI=1S/C21H19N3OS2/c1-14-16-10-6-7-11-18(16)27-20(14)17(25)13-26-21-23-22-19(24(21)2)12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyFKEWPYYFCPTTRR-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.90
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone (PubChem CID 24522828) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
PubChem CID24522828
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
SMILESCc1c(C(=O)CSc2nnc(Cc3ccccc3)n2C)sc2ccccc12
InChIInChI=1S/C21H19N3OS2/c1-14-16-10-6-7-11-18(16)27-20(14)17(25)13-26-21-23-22-19(24(21)2)12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyFKEWPYYFCPTTRR-UHFFFAOYSA-N
XLogP4.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone with MolForge

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 24524108
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 111825242
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 17399832
1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24521045
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 1206532
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1316367
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579581
ethyl 5-[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4787012
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 838605
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7550697
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone (CID 24522828) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone is Cc1c(C(=O)CSc2nnc(Cc3ccccc3)n2C)sc2ccccc12.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is FKEWPYYFCPTTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-16-10-6-7-11-18(16)27-20(14)17(25)13-26-21-23-22-19(24(21)2)12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 393.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 24522828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).