1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H23N3O5S — CID 3214063

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CC1CCCO1
InChIInChI=1S/C22H23N3O5S/c1-14-17(6-8-27-14)21-23-24-22(25(21)12-16-3-2-7-28-16)31-13-18(26)15-4-5-19-20(11-15)30-10-9-29-19/h4-6,8,11,16H,2-3,7,9-10,12-13H2,1H3
InChIKeyPPPPSIQYHLZXJX-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.77
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3214063) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3214063
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CC1CCCO1
InChIInChI=1S/C22H23N3O5S/c1-14-17(6-8-27-14)21-23-24-22(25(21)12-16-3-2-7-28-16)31-13-18(26)15-4-5-19-20(11-15)30-10-9-29-19/h4-6,8,11,16H,2-3,7,9-10,12-13H2,1H3
InChIKeyPPPPSIQYHLZXJX-UHFFFAOYSA-N
XLogP3.77
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
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
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
1-(4-Methoxy-phenyl)-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645647
2-(4-Butyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 646139
1-(4-Fluoro-phenyl)-2-[4-furan-2-ylmethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 648073
2-[4-Butyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649065
2-[5-(2-Methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
CID 649271
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-isobutyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650082
2-[5-Furan-2-yl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3-methoxy-phenyl)-ethanone
CID 650156
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3214063) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-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-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CC1CCCO1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PPPPSIQYHLZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14-17(6-8-27-14)21-23-24-22(25(21)12-16-3-2-7-28-16)31-13-18(26)15-4-5-19-20(11-15)30-10-9-29-19/h4-6,8,11,16H,2-3,7,9-10,12-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 441.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3214063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).