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

C20H16N4O3S — CID 138562360

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)Sc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIInChI=1S/C20H16N4O3S/c21-19(25)16(12-13-6-2-1-3-7-13)28-20-22-17(14-8-4-10-26-14)18(23-24-20)15-9-5-11-27-15/h1-11,16H,12H2,(H2,21,25)
InChIKeyOROFWNHFKDJQSQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.58
Rot. Bonds7

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide (PubChem CID 138562360) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide
PubChem CID138562360
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)Sc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIInChI=1S/C20H16N4O3S/c21-19(25)16(12-13-6-2-1-3-7-13)28-20-22-17(14-8-4-10-26-14)18(23-24-20)15-9-5-11-27-15/h1-11,16H,12H2,(H2,21,25)
InChIKeyOROFWNHFKDJQSQ-UHFFFAOYSA-N
XLogP3.58
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide (CID 138562360) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)Sc1nnc(-c2ccco2)c(-c2ccco2)n1.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide?
The InChIKey is OROFWNHFKDJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c21-19(25)16(12-13-6-2-1-3-7-13)28-20-22-17(14-8-4-10-26-14)18(23-24-20)15-9-5-11-27-15/h1-11,16H,12H2,(H2,21,25).
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide has a molecular weight of 392.44 g/mol, XLogP of 3.58, 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]-3-phenylpropanamide is sourced from PubChem (CID 138562360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).