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

C23H18F2N4O2S — CID 3584640

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

3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3584640) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 3584640
• Molecular Formula: C23H18F2N4O2S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.11
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1
• InChI: InChI=1S/C23H18F2N4O2S/c24-22(25)31-19-11-9-18(10-12-19)21-27-28-23(32)29(21)26-14-17-7-4-8-20(13-17)30-15-16-5-2-1-3-6-16/h1-14,22H,15H2,(H,28,32)
• InChIKey: IJSRMCORCLRCML-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3584640) is 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)Oc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1.

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

The InChIKey is IJSRMCORCLRCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-22(25)31-19-11-9-18(10-12-19)21-27-28-23(32)29(21)26-14-17-7-4-8-20(13-17)30-15-16-5-2-1-3-6-16/h1-14,22H,15H2,(H,28,32).

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

3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 452.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3584640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).