1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

C13H10BrF2N7O3S — CID 4775397

About 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 4775397) has the molecular formula C13H10BrF2N7O3S and a molecular weight of 462.24 g/mol. Its IUPAC name is 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 4775397
• Molecular Formula: C13H10BrF2N7O3S
• Molecular Weight: 462.24 g/mol
• Exact Mass: 460.97
• IUPAC Name: 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
• SMILES: CSc1nnc(C(F)F)n1N=Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
• InChI: InChI=1S/C13H10BrF2N7O3S/c1-27-13-19-18-12(10(15)16)22(13)17-4-7-2-3-8(26-7)5-21-6-9(14)11(20-21)23(24)25/h2-4,6,10H,5H2,1H3
• InChIKey: CMJHXLBRTAYHGM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 117.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.24
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 4775397) is 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is CSc1nnc(C(F)F)n1N=Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.

What is the InChIKey of 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The InChIKey is CMJHXLBRTAYHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N7O3S/c1-27-13-19-18-12(10(15)16)22(13)17-4-7-2-3-8(26-7)5-21-6-9(14)11(20-21)23(24)25/h2-4,6,10H,5H2,1H3.

What are the key properties of 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 462.24 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 4775397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).