4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

C20H23N3OS — CID 112785571

IUPAC4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1ccc(C)c(OCCSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C20H23N3OS/c1-15-9-10-16(2)19(13-15)24-11-12-25-20-22-21-17(3)23(20)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14H2,1-3H3
InChIKeyAFUZGGPWPWPSLU-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.42
Rot. Bonds7

About 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 112785571) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID112785571
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1ccc(C)c(OCCSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C20H23N3OS/c1-15-9-10-16(2)19(13-15)24-11-12-25-20-22-21-17(3)23(20)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14H2,1-3H3
InChIKeyAFUZGGPWPWPSLU-UHFFFAOYSA-N
XLogP4.42
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (CID 112785571) is 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is Cc1ccc(C)c(OCCSc2nnc(C)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is AFUZGGPWPWPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15-9-10-16(2)19(13-15)24-11-12-25-20-22-21-17(3)23(20)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 353.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 112785571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).