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

C22H20N4O3S — CID 23772265

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
SMILESCCC(Sc1nnc(-c2ccco2)c(-c2ccco2)n1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H20N4O3S/c1-3-18(21(27)23-15-10-8-14(2)9-11-15)30-22-24-19(16-6-4-12-28-16)20(25-26-22)17-7-5-13-29-17/h4-13,18H,3H2,1-2H3,(H,23,27)
InChIKeyBAASWCRWKZMSQY-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.21
Rot. Bonds7

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide (PubChem CID 23772265) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
PubChem CID23772265
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide
SMILESCCC(Sc1nnc(-c2ccco2)c(-c2ccco2)n1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H20N4O3S/c1-3-18(21(27)23-15-10-8-14(2)9-11-15)30-22-24-19(16-6-4-12-28-16)20(25-26-22)17-7-5-13-29-17/h4-13,18H,3H2,1-2H3,(H,23,27)
InChIKeyBAASWCRWKZMSQY-UHFFFAOYSA-N
XLogP5.21
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2S)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6404336
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid
CID 23998139
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)butanamide
CID 23743126
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide
CID 138562360
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
CID 23772254
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 23830254
N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404311
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-(3-chloro-4-methylphenyl)acetamide
CID 6403909
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)butanamide
CID 23858541
ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6401510

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide (CID 23772265) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide is CCC(Sc1nnc(-c2ccco2)c(-c2ccco2)n1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
The InChIKey is BAASWCRWKZMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-18(21(27)23-15-10-8-14(2)9-11-15)30-22-24-19(16-6-4-12-28-16)20(25-26-22)17-7-5-13-29-17/h4-13,18H,3H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide has a molecular weight of 420.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 23772265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).