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

C13H15Cl2N3O2S — CID 78759379

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3O2S/c1-19-5-4-18-9-16-17-13(18)21-7-6-20-12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3
InChIKeyKIQHRVCZSCPIIM-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.40
Rot. Bonds8

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

3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 78759379) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID78759379
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3O2S/c1-19-5-4-18-9-16-17-13(18)21-7-6-20-12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3
InChIKeyKIQHRVCZSCPIIM-UHFFFAOYSA-N
XLogP3.40
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.40
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-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 78759379) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1SCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is KIQHRVCZSCPIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c1-19-5-4-18-9-16-17-13(18)21-7-6-20-12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 348.26 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 78759379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).