4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C17H19N3OS2 — CID 112774267

IUPAC4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCCOc2cccc(C)c2)nnc1-c1cccs1
InChIInChI=1S/C17H19N3OS2/c1-3-20-16(15-8-5-10-22-15)18-19-17(20)23-11-9-21-14-7-4-6-13(2)12-14/h4-8,10,12H,3,9,11H2,1-2H3
InChIKeyISGFFKXREAKJSH-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.51
Rot. Bonds7

About 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 112774267) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID112774267
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCCOc2cccc(C)c2)nnc1-c1cccs1
InChIInChI=1S/C17H19N3OS2/c1-3-20-16(15-8-5-10-22-15)18-19-17(20)23-11-9-21-14-7-4-6-13(2)12-14/h4-8,10,12H,3,9,11H2,1-2H3
InChIKeyISGFFKXREAKJSH-UHFFFAOYSA-N
XLogP4.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.51
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

4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
3-ethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200708
4-ethyl-3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774282
3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 55308607
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
CID 111537007
4-cyclopropyl-3-[2-(3-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 55665056
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
3-[2-(3-methylphenoxy)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010799
1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 60536255
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
4-[5-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 16569095

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 112774267) is 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is CCn1c(SCCOc2cccc(C)c2)nnc1-c1cccs1.
What is the InChIKey of 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ISGFFKXREAKJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-3-20-16(15-8-5-10-22-15)18-19-17(20)23-11-9-21-14-7-4-6-13(2)12-14/h4-8,10,12H,3,9,11H2,1-2H3.
What are the key properties of 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 345.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 112774267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).