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

C17H21N3O3S — CID 645195

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIInChI=1S/C17H21N3O3S/c1-4-20-16(11(2)3)18-19-17(20)24-10-13(21)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyPFEOSJLLZAVPGG-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.17
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 645195) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID645195
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIInChI=1S/C17H21N3O3S/c1-4-20-16(11(2)3)18-19-17(20)24-10-13(21)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyPFEOSJLLZAVPGG-UHFFFAOYSA-N
XLogP3.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 645195) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-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-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PFEOSJLLZAVPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-20-16(11(2)3)18-19-17(20)24-10-13(21)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 645195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).