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

C20H23N3OS — CID 126115239

IUPAC3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCCOc1ccc(C)cc1
InChIInChI=1S/C20H23N3OS/c1-3-23-19(15-17-7-5-4-6-8-17)21-22-20(23)25-14-13-24-18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3
InChIKeyZLHLIZCGNJKNHB-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.37
Rot. Bonds8

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

3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 126115239) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID126115239
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCCOc1ccc(C)cc1
InChIInChI=1S/C20H23N3OS/c1-3-23-19(15-17-7-5-4-6-8-17)21-22-20(23)25-14-13-24-18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3
InChIKeyZLHLIZCGNJKNHB-UHFFFAOYSA-N
XLogP4.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 21012692
4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013347
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 21373909

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 126115239) is 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is CCn1c(Cc2ccccc2)nnc1SCCOc1ccc(C)cc1.
What is the InChIKey of 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is ZLHLIZCGNJKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-3-23-19(15-17-7-5-4-6-8-17)21-22-20(23)25-14-13-24-18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3.
What are the key properties of 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 353.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 126115239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).