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

C12H8BrF2N7O3S — CID 4775462

IUPAC4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1nn(Cc2ccc(C=Nn3c(C(F)F)n[nH]c3=S)o2)cc1Br
InChIInChI=1S/C12H8BrF2N7O3S/c13-8-5-20(19-10(8)22(23)24)4-7-2-1-6(25-7)3-16-21-11(9(14)15)17-18-12(21)26/h1-3,5,9H,4H2,(H,18,26)
InChIKeyNPRDPFZIISXSCS-UHFFFAOYSA-N
MW448.21 g/mol
LogP3.27
Rot. Bonds6

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

4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775462) has the molecular formula C12H8BrF2N7O3S and a molecular weight of 448.21 g/mol. Its IUPAC name is 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4775462
Molecular FormulaC12H8BrF2N7O3S
Molecular Weight448.21 g/mol
Exact Mass446.96
IUPAC Name4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1nn(Cc2ccc(C=Nn3c(C(F)F)n[nH]c3=S)o2)cc1Br
InChIInChI=1S/C12H8BrF2N7O3S/c13-8-5-20(19-10(8)22(23)24)4-7-2-1-6(25-7)3-16-21-11(9(14)15)17-18-12(21)26/h1-3,5,9H,4H2,(H,18,26)
InChIKeyNPRDPFZIISXSCS-UHFFFAOYSA-N
XLogP3.27
TPSA120.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione (CID 4775462) is 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1nn(Cc2ccc(C=Nn3c(C(F)F)n[nH]c3=S)o2)cc1Br.
What is the InChIKey of 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NPRDPFZIISXSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N7O3S/c13-8-5-20(19-10(8)22(23)24)4-7-2-1-6(25-7)3-16-21-11(9(14)15)17-18-12(21)26/h1-3,5,9H,4H2,(H,18,26).
What are the key properties of 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 448.21 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).