4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

C17H16ClN3O2S2 — CID 7982201

IUPAC4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESCOc1ccc(Cl)cc1-c1nc(SCCCC(=O)c2cccs2)n[nH]1
InChIInChI=1S/C17H16ClN3O2S2/c1-23-14-7-6-11(18)10-12(14)16-19-17(21-20-16)25-9-2-4-13(22)15-5-3-8-24-15/h3,5-8,10H,2,4,9H2,1H3,(H,19,20,21)
InChIKeyXWXDMZQAYYOQKD-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.95
Rot. Bonds8

About 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 7982201) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID7982201
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESCOc1ccc(Cl)cc1-c1nc(SCCCC(=O)c2cccs2)n[nH]1
InChIInChI=1S/C17H16ClN3O2S2/c1-23-14-7-6-11(18)10-12(14)16-19-17(21-20-16)25-9-2-4-13(22)15-5-3-8-24-15/h3,5-8,10H,2,4,9H2,1H3,(H,19,20,21)
InChIKeyXWXDMZQAYYOQKD-UHFFFAOYSA-N
XLogP4.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 16543370
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7982416
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708321
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2125686
N-(3-acetylphenyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7982444
2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112786223
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 7982201) is 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is COc1ccc(Cl)cc1-c1nc(SCCCC(=O)c2cccs2)n[nH]1.
What is the InChIKey of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is XWXDMZQAYYOQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-23-14-7-6-11(18)10-12(14)16-19-17(21-20-16)25-9-2-4-13(22)15-5-3-8-24-15/h3,5-8,10H,2,4,9H2,1H3,(H,19,20,21).
What are the key properties of 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 393.92 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7982201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).