3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C12H9F2N7O3S — CID 6211319

About 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6211319) has the molecular formula C12H9F2N7O3S and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 6211319
• Molecular Formula: C12H9F2N7O3S
• Molecular Weight: 369.31 g/mol
• Exact Mass: 369.05
• IUPAC Name: 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: O=[N+]([O-])c1cnn(Cc2ccc(/C=N\n3c(C(F)F)n[nH]c3=S)o2)c1
• InChI: InChI=1S/C12H9F2N7O3S/c13-10(14)11-17-18-12(25)20(11)16-4-8-1-2-9(24-8)6-19-5-7(3-15-19)21(22)23/h1-5,10H,6H2,(H,18,25)/b16-4-
• InChIKey: KZIAZRJMILOGNI-XRVIQIRUSA-N
• XLogP: 2.51
• TPSA: 120.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.31
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6211319) is 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cnn(Cc2ccc(/C=N\n3c(C(F)F)n[nH]c3=S)o2)c1.

What is the InChIKey of 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is KZIAZRJMILOGNI-XRVIQIRUSA-N. The full InChI is InChI=1S/C12H9F2N7O3S/c13-10(14)11-17-18-12(25)20(11)16-4-8-1-2-9(24-8)6-19-5-7(3-15-19)21(22)23/h1-5,10H,6H2,(H,18,25)/b16-4-.

What are the key properties of 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?

3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).