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

C20H21N3O4S — CID 646139

IUPAC2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C20H21N3O4S/c1-2-3-8-23-19(17-5-4-9-25-17)21-22-20(23)28-13-15(24)14-6-7-16-18(12-14)27-11-10-26-16/h4-7,9,12H,2-3,8,10-11,13H2,1H3
InChIKeyLYRBNUDAMBTOLP-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.08
Rot. Bonds8

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

2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 646139) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID646139
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIInChI=1S/C20H21N3O4S/c1-2-3-8-23-19(17-5-4-9-25-17)21-22-20(23)28-13-15(24)14-6-7-16-18(12-14)27-11-10-26-16/h4-7,9,12H,2-3,8,10-11,13H2,1H3
InChIKeyLYRBNUDAMBTOLP-UHFFFAOYSA-N
XLogP4.08
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

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
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-furan-2-yl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 649270
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 646139) is 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is LYRBNUDAMBTOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-2-3-8-23-19(17-5-4-9-25-17)21-22-20(23)28-13-15(24)14-6-7-16-18(12-14)27-11-10-26-16/h4-7,9,12H,2-3,8,10-11,13H2,1H3.
What are the key properties of 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 399.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 646139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).