N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide

C20H14N4O5S — CID 6402772

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N4O5S/c25-17(21-12-5-6-13-16(9-12)29-11-28-13)10-30-20-22-18(14-3-1-7-26-14)19(23-24-20)15-4-2-8-27-15/h1-9H,10-11H2,(H,21,25)
InChIKeyGGECTXZHMNAOBI-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.85
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 6402772) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID6402772
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14N4O5S/c25-17(21-12-5-6-13-16(9-12)29-11-28-13)10-30-20-22-18(14-3-1-7-26-14)19(23-24-20)15-4-2-8-27-15/h1-9H,10-11H2,(H,21,25)
InChIKeyGGECTXZHMNAOBI-UHFFFAOYSA-N
XLogP3.85
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

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Related Compounds

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6404292
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 6404294
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 6403909
N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404311
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
CID 6404295
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 6404261
N-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)acetamide
CID 110690742
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 169174710
2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026429
N-(1,3-benzodioxol-5-yl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 7659439
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 6403399
N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 44753343

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 6402772) is N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is GGECTXZHMNAOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O5S/c25-17(21-12-5-6-13-16(9-12)29-11-28-13)10-30-20-22-18(14-3-1-7-26-14)19(23-24-20)15-4-2-8-27-15/h1-9H,10-11H2,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 422.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6402772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).