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

C25H18F2N6OS — CID 3582553

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

3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3582553) has the molecular formula C25H18F2N6OS and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 3582553
• Molecular Formula: C25H18F2N6OS
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.12
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C25H18F2N6OS/c26-24(27)34-21-13-11-18(12-14-21)23-29-30-25(35)33(23)28-15-19-16-32(20-9-5-2-6-10-20)31-22(19)17-7-3-1-4-8-17/h1-16,24H,(H,30,35)
• InChIKey: BIGOIRUEJIGOOD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3582553) is 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1.

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

The InChIKey is BIGOIRUEJIGOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6OS/c26-24(27)34-21-13-11-18(12-14-21)23-29-30-25(35)33(23)28-15-19-16-32(20-9-5-2-6-10-20)31-22(19)17-7-3-1-4-8-17/h1-16,24H,(H,30,35).

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

3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 488.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3582553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).