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

C15H17N3O3S — CID 4819173

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3S/c1-10(2)18-9-16-17-15(18)22-8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyMAPGFLOHGFHEOG-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.61
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4819173) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4819173
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3S/c1-10(2)18-9-16-17-15(18)22-8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyMAPGFLOHGFHEOG-UHFFFAOYSA-N
XLogP2.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 3152695
1-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 585545
1-(1,3-Benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2274803
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645388
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649331
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2343342
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2962925
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone
CID 3212965
1-(1,3-Benzodioxol-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16274695

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4819173) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-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-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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is MAPGFLOHGFHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10(2)18-9-16-17-15(18)22-8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 319.39 g/mol, XLogP of 2.61, 5 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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4819173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).