1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H23N3O4S — CID 645388

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIInChI=1S/C18H23N3O4S/c1-12(2)17-19-20-18(21(17)6-7-23-3)26-11-14(22)13-4-5-15-16(10-13)25-9-8-24-15/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyAGWQMLRQSNMOGQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.79
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 645388) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID645388
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIInChI=1S/C18H23N3O4S/c1-12(2)17-19-20-18(21(17)6-7-23-3)26-11-14(22)13-4-5-15-16(10-13)25-9-8-24-15/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyAGWQMLRQSNMOGQ-UHFFFAOYSA-N
XLogP2.79
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 645388) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AGWQMLRQSNMOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12(2)17-19-20-18(21(17)6-7-23-3)26-11-14(22)13-4-5-15-16(10-13)25-9-8-24-15/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 377.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 645388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).