1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole

C18H25N3O3S — CID 50955114

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole
SMILESCCS(=O)CCc1nc(CC(C)C)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O3S/c1-4-25(22)10-7-18-19-17(11-13(2)3)20-21(18)14-5-6-15-16(12-14)24-9-8-23-15/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeyJCESBDGEMSHYSK-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.55
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole (PubChem CID 50955114) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole
PubChem CID50955114
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole
SMILESCCS(=O)CCc1nc(CC(C)C)nn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O3S/c1-4-25(22)10-7-18-19-17(11-13(2)3)20-21(18)14-5-6-15-16(12-14)24-9-8-23-15/h5-6,12-13H,4,7-11H2,1-3H3
InChIKeyJCESBDGEMSHYSK-UHFFFAOYSA-N
XLogP2.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole (CID 50955114) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole is CCS(=O)CCc1nc(CC(C)C)nn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is JCESBDGEMSHYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-4-25(22)10-7-18-19-17(11-13(2)3)20-21(18)14-5-6-15-16(12-14)24-9-8-23-15/h5-6,12-13H,4,7-11H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 363.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-ethylsulfinylethyl)-3-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 50955114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).