3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide

C23H16BrN5O3S2 — CID 23889174

About 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23889174) has the molecular formula C23H16BrN5O3S2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23889174
• Molecular Formula: C23H16BrN5O3S2
• Molecular Weight: 554.45 g/mol
• Exact Mass: 552.99
• IUPAC Name: 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: O=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C23H16BrN5O3S2/c24-15-7-5-14(6-8-15)16-13-34-22(25-16)26-19(30)9-12-33-23-27-20(17-3-1-10-31-17)21(28-29-23)18-4-2-11-32-18/h1-8,10-11,13H,9,12H2,(H,25,26,30)
• InChIKey: IOSWEHQIRZKHHW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide (CID 23889174) is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide is O=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is IOSWEHQIRZKHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O3S2/c24-15-7-5-14(6-8-15)16-13-34-22(25-16)26-19(30)9-12-33-23-27-20(17-3-1-10-31-17)21(28-29-23)18-4-2-11-32-18/h1-8,10-11,13H,9,12H2,(H,25,26,30).

What are the key properties of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide?

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 554.45 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23889174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).