3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole

C18H19N3OS — CID 2951933

IUPAC3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccccc1OCCSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14-8-6-7-11-17(14)22-12-13-23-18-20-19-15(2)21(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3
InChIKeyKROKZALZFQYMTH-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.06
Rot. Bonds6

About 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole

3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 2951933) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID2951933
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccccc1OCCSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14-8-6-7-11-17(14)22-12-13-23-18-20-19-15(2)21(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3
InChIKeyKROKZALZFQYMTH-UHFFFAOYSA-N
XLogP4.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.06
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 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole (CID 2951933) is 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole is Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1.
What is the InChIKey of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is KROKZALZFQYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14-8-6-7-11-17(14)22-12-13-23-18-20-19-15(2)21(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole?
3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 325.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).