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

C13H16ClN3O2S — CID 47095189

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2S/c1-18-7-6-17-10-15-16-13(17)20-9-8-19-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyINABMHQPHXLURF-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.75
Rot. Bonds8

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 47095189) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID47095189
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2S/c1-18-7-6-17-10-15-16-13(17)20-9-8-19-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyINABMHQPHXLURF-UHFFFAOYSA-N
XLogP2.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.75
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-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 47095189) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1SCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is INABMHQPHXLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-18-7-6-17-10-15-16-13(17)20-9-8-19-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 313.81 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 47095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).