3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C17H19N3OS2 — CID 134010799

IUPAC3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCc1cccc(OCCSc2nncn2CCc2cccs2)c1
InChIInChI=1S/C17H19N3OS2/c1-14-4-2-5-15(12-14)21-9-11-23-17-19-18-13-20(17)8-7-16-6-3-10-22-16/h2-6,10,12-13H,7-9,11H2,1H3
InChIKeyOYUATMCWSUREBS-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.06
Rot. Bonds8

About 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 134010799) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID134010799
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESCc1cccc(OCCSc2nncn2CCc2cccs2)c1
InChIInChI=1S/C17H19N3OS2/c1-14-4-2-5-15(12-14)21-9-11-23-17-19-18-13-20(17)8-7-16-6-3-10-22-16/h2-6,10,12-13H,7-9,11H2,1H3
InChIKeyOYUATMCWSUREBS-UHFFFAOYSA-N
XLogP4.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 46484176
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
ethyl 4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 134010901
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267
N-(3-chlorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55534026
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895
N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134010919
1-butyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 134010865
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010914

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 134010799) is 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is Cc1cccc(OCCSc2nncn2CCc2cccs2)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is OYUATMCWSUREBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-14-4-2-5-15(12-14)21-9-11-23-17-19-18-13-20(17)8-7-16-6-3-10-22-16/h2-6,10,12-13H,7-9,11H2,1H3.
What are the key properties of 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 345.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 134010799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).