1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H17N5O3S — CID 51318121

About 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 51318121) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 51318121
• Molecular Formula: C17H17N5O3S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.11
• IUPAC Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CCc1nc(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)n[nH]1
• InChI: InChI=1S/C17H17N5O3S/c1-2-15-18-17(20-19-15)26-10-16(23)22-12(14-6-4-8-25-14)9-11(21-22)13-5-3-7-24-13/h3-8,12H,2,9-10H2,1H3,(H,18,19,20)
• InChIKey: PVFQBDYFLCFZLO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 51318121) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)n[nH]1.

What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is PVFQBDYFLCFZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-2-15-18-17(20-19-15)26-10-16(23)22-12(14-6-4-8-25-14)9-11(21-22)13-5-3-7-24-13/h3-8,12H,2,9-10H2,1H3,(H,18,19,20).

What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 371.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 51318121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).