ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate

C16H15N3O4S — CID 6401510

IUPACethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIInChI=1S/C16H15N3O4S/c1-2-21-13(20)7-10-24-16-17-14(11-5-3-8-22-11)15(18-19-16)12-6-4-9-23-12/h3-6,8-9H,2,7,10H2,1H3
InChIKeyVEBYYIMCPGNPBR-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.44
Rot. Bonds7

About ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate

ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate (PubChem CID 6401510) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
PubChem CID6401510
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIInChI=1S/C16H15N3O4S/c1-2-21-13(20)7-10-24-16-17-14(11-5-3-8-22-11)15(18-19-16)12-6-4-9-23-12/h3-6,8-9H,2,7,10H2,1H3
InChIKeyVEBYYIMCPGNPBR-UHFFFAOYSA-N
XLogP3.44
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine
CID 6413506
ethyl (2S)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6404336
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methyl-2-pyridinyl)propanamide
CID 23917159
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23861404
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-tert-butylacetamide
CID 6404306
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone
CID 23744219
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23745940
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 6404288
3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine
CID 2940938
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 6486830
methyl 2-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6418150

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate (CID 6401510) is ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate is CCOC(=O)CCSc1nnc(-c2ccco2)c(-c2ccco2)n1.
What is the InChIKey of ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate?
The InChIKey is VEBYYIMCPGNPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-21-13(20)7-10-24-16-17-14(11-5-3-8-22-11)15(18-19-16)12-6-4-9-23-12/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate?
ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate has a molecular weight of 345.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 6401510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).