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

C19H19N3O4S — CID 649270

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C19H19N3O4S/c1-2-7-22-18(16-4-3-8-24-16)20-21-19(22)27-12-14(23)13-5-6-15-17(11-13)26-10-9-25-15/h3-6,8,11H,2,7,9-10,12H2,1H3
InChIKeyAYXGRUGSIYFLDC-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.69
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 649270) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID649270
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C19H19N3O4S/c1-2-7-22-18(16-4-3-8-24-16)20-21-19(22)27-12-14(23)13-5-6-15-17(11-13)26-10-9-25-15/h3-6,8,11H,2,7,9-10,12H2,1H3
InChIKeyAYXGRUGSIYFLDC-UHFFFAOYSA-N
XLogP3.69
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

4-(3-Furan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-benzene-1,2-diol
CID 937977
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1071851
6-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 937381
(3,4-Dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 976363
6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3629419
2-[4-Furan-2-ylmethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
CID 1163060
4-benzyl-3-(2-furyl)-5-[(4-methoxybenzyl)thio]-4H-1,2,4-triazole
CID 11188085
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 649270) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AYXGRUGSIYFLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-7-22-18(16-4-3-8-24-16)20-21-19(22)27-12-14(23)13-5-6-15-17(11-13)26-10-9-25-15/h3-6,8,11H,2,7,9-10,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 385.45 g/mol, XLogP of 3.69, 7 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-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 649270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).