1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H15N3O4S2 — CID 1248867

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N3O4S2/c24-15(13-5-6-16-17(9-13)27-12-26-16)11-29-20-22-21-19(18-4-2-8-28-18)23(20)10-14-3-1-7-25-14/h1-9H,10-12H2
InChIKeyJJNFINPBEAOLRX-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.35
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1248867) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1248867
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N3O4S2/c24-15(13-5-6-16-17(9-13)27-12-26-16)11-29-20-22-21-19(18-4-2-8-28-18)23(20)10-14-3-1-7-25-14/h1-9H,10-12H2
InChIKeyJJNFINPBEAOLRX-UHFFFAOYSA-N
XLogP4.35
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1248867) is 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JJNFINPBEAOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c24-15(13-5-6-16-17(9-13)27-12-26-16)11-29-20-22-21-19(18-4-2-8-28-18)23(20)10-14-3-1-7-25-14/h1-9H,10-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 425.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1248867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).