2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

C19H15ClN4O3S — CID 7982416

IUPAC2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(Cl)cc1-c1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C19H15ClN4O3S/c1-27-15-7-6-11(20)10-14(15)16-21-19(23-22-16)28-9-8-24-17(25)12-4-2-3-5-13(12)18(24)26/h2-7,10H,8-9H2,1H3,(H,21,22,23)
InChIKeyHXYPUWRGBZYINI-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.52
Rot. Bonds6

About 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 7982416) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID7982416
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(Cl)cc1-c1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C19H15ClN4O3S/c1-27-15-7-6-11(20)10-14(15)16-21-19(23-22-16)28-9-8-24-17(25)12-4-2-3-5-13(12)18(24)26/h2-7,10H,8-9H2,1H3,(H,21,22,23)
InChIKeyHXYPUWRGBZYINI-UHFFFAOYSA-N
XLogP3.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
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
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2125686
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 17455138
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982510
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 7982416) is 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is COc1ccc(Cl)cc1-c1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is HXYPUWRGBZYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-27-15-7-6-11(20)10-14(15)16-21-19(23-22-16)28-9-8-24-17(25)12-4-2-3-5-13(12)18(24)26/h2-7,10H,8-9H2,1H3,(H,21,22,23).
What are the key properties of 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 414.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 7982416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).