3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole

C12H15N3OS — CID 78763771

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCSc2nncn2C)cc1
InChIInChI=1S/C12H15N3OS/c1-15-9-13-14-12(15)17-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyOPADFHZJOMKMLJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.16
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole

3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 78763771) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID78763771
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCSc2nncn2C)cc1
InChIInChI=1S/C12H15N3OS/c1-15-9-13-14-12(15)17-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyOPADFHZJOMKMLJ-UHFFFAOYSA-N
XLogP2.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole (CID 78763771) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CCSc2nncn2C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is OPADFHZJOMKMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15-9-13-14-12(15)17-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 78763771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).