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

C13H13N3O3S — CID 2962925

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13N3O3S/c1-16-8-14-15-13(16)20-7-10(17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,8H,4-5,7H2,1H3
InChIKeySHFGSJOGLFGDSJ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.56
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2962925) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2962925
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13N3O3S/c1-16-8-14-15-13(16)20-7-10(17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,8H,4-5,7H2,1H3
InChIKeySHFGSJOGLFGDSJ-UHFFFAOYSA-N
XLogP1.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.56
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
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2343342
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]ethanone
CID 3150898
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone
CID 3212965

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2962925) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SHFGSJOGLFGDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-8-14-15-13(16)20-7-10(17)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 291.33 g/mol, XLogP of 1.56, 4 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-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2962925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).