3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

C19H18ClN3O3S — CID 42976683

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCOc2cccc(Cl)c2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H18ClN3O3S/c1-23-18(17-12-25-15-7-2-3-8-16(15)26-17)21-22-19(23)27-10-9-24-14-6-4-5-13(20)11-14/h2-8,11,17H,9-10,12H2,1H3
InChIKeyVKWYEYGBHYGEHX-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.15
Rot. Bonds6

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole (PubChem CID 42976683) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
PubChem CID42976683
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCOc2cccc(Cl)c2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H18ClN3O3S/c1-23-18(17-12-25-15-7-2-3-8-16(15)26-17)21-22-19(23)27-10-9-24-14-6-4-5-13(20)11-14/h2-8,11,17H,9-10,12H2,1H3
InChIKeyVKWYEYGBHYGEHX-UHFFFAOYSA-N
XLogP4.15
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole (CID 42976683) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole is Cn1c(SCCOc2cccc(Cl)c2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
The InChIKey is VKWYEYGBHYGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-23-18(17-12-25-15-7-2-3-8-16(15)26-17)21-22-19(23)27-10-9-24-14-6-4-5-13(20)11-14/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole has a molecular weight of 403.89 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 42976683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).