3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C23H16F2N6OS2 — CID 4642501

About 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4642501) has the molecular formula C23H16F2N6OS2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 4642501
• Molecular Formula: C23H16F2N6OS2
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.08
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1
• InChI: InChI=1S/C23H16F2N6OS2/c24-22(25)32-18-10-8-15(9-11-18)21-27-28-23(33)31(21)26-13-16-14-30(17-5-2-1-3-6-17)29-20(16)19-7-4-12-34-19/h1-14,22H,(H,28,33)
• InChIKey: YVWCOLCBGLFPLQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4642501) is 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1.

What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is YVWCOLCBGLFPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6OS2/c24-22(25)32-18-10-8-15(9-11-18)21-27-28-23(33)31(21)26-13-16-14-30(17-5-2-1-3-6-17)29-20(16)19-7-4-12-34-19/h1-14,22H,(H,28,33).

What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 494.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).