1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H18FN5OS3 — CID 16620227

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16620227) has the molecular formula C23H18FN5OS3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 16620227
• Molecular Formula: C23H18FN5OS3
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.07
• IUPAC Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1N=C(c2cccs2)CC1c1cccs1
• InChI: InChI=1S/C23H18FN5OS3/c24-16-8-5-15(6-9-16)7-10-21-25-23(27-26-21)33-14-22(30)29-18(20-4-2-12-32-20)13-17(28-29)19-3-1-11-31-19/h1-12,18H,13-14H2,(H,25,26,27)/b10-7+
• InChIKey: KCZORBDZTSIBNM-JXMROGBWSA-N
• XLogP: 5.71
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16620227) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1N=C(c2cccs2)CC1c1cccs1.

What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is KCZORBDZTSIBNM-JXMROGBWSA-N. The full InChI is InChI=1S/C23H18FN5OS3/c24-16-8-5-15(6-9-16)7-10-21-25-23(27-26-21)33-14-22(30)29-18(20-4-2-12-32-20)13-17(28-29)19-3-1-11-31-19/h1-12,18H,13-14H2,(H,25,26,27)/b10-7+.

What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 495.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16620227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).