3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole

C17H15Cl2N3O2S — CID 7871725

IUPAC3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1cnnc1SCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-23-15-8-3-2-7-14(15)22-11-20-21-17(22)25-10-9-24-16-12(18)5-4-6-13(16)19/h2-8,11H,9-10H2,1H3
InChIKeyXUMSIKWALINUHN-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.75
Rot. Bonds7

About 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole

3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 7871725) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID7871725
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1cnnc1SCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-23-15-8-3-2-7-14(15)22-11-20-21-17(22)25-10-9-24-16-12(18)5-4-6-13(16)19/h2-8,11H,9-10H2,1H3
InChIKeyXUMSIKWALINUHN-UHFFFAOYSA-N
XLogP4.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole (CID 7871725) is 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole is COc1ccccc1-n1cnnc1SCCOc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is XUMSIKWALINUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-23-15-8-3-2-7-14(15)22-11-20-21-17(22)25-10-9-24-16-12(18)5-4-6-13(16)19/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 396.30 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 7871725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).