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

C22H19N3O2S2 — CID 42982906

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-27-18-11-9-17(10-12-18)19(26)15-29-22-24-23-21(20-8-5-13-28-20)25(22)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyHYIUWCNRPRYLRS-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.04
Rot. Bonds8

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 42982906) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID42982906
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3O2S2/c1-27-18-11-9-17(10-12-18)19(26)15-29-22-24-23-21(20-8-5-13-28-20)25(22)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyHYIUWCNRPRYLRS-UHFFFAOYSA-N
XLogP5.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 55304454
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 8575299
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 17139414
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
1-[4-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2378253

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 42982906) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is HYIUWCNRPRYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-27-18-11-9-17(10-12-18)19(26)15-29-22-24-23-21(20-8-5-13-28-20)25(22)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3.
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 421.55 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 42982906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).