(Z)-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 6211267

IUPAC(Z)-1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCSc1nnc(C(F)F)n1/N=C\c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=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/b17-4-
InChIKeyCMJHXLBRTAYHGM-INGKJJEOSA-N
MW462.24 g/mol
LogP3.33
Rot. Bonds7

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

(Z)-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 6211267) has the molecular formula C13H10BrF2N7O3S and a molecular weight of 462.24 g/mol. Its IUPAC name is (Z)-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(Z)-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 CID6211267
Molecular FormulaC13H10BrF2N7O3S
Molecular Weight462.24 g/mol
Exact Mass460.97
IUPAC Name(Z)-1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
SMILESCSc1nnc(C(F)F)n1/N=C\c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=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/b17-4-
InChIKeyCMJHXLBRTAYHGM-INGKJJEOSA-N
XLogP3.33
TPSA117.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

N-[3-(Butylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-YL]-N-((E)-1-{5-[(4-nitro-1H-pyrazol-1-YL)methyl]-2-furyl}methylidene)amine
CID 19589260
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
4-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4775462
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 4775520
4-[(Z)-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211284
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 6211295
N-[(E)-{5-[(4-bromo-3-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-3-(difluoromethyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-amine
CID 9683919
3-(difluoromethyl)-5-(methylsulfanyl)-N-[(E)-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 9683926
4-{[(E)-{5-[(4-bromo-3-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]amino}-5-(difluoromethyl)-4H-1,2,4-triazole-3-thiol
CID 19580825
3-(difluoromethyl)-5-(ethylsulfanyl)-N-[(E)-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 19588931
(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 51570705
(Z)-N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 51599745

Frequently Asked Questions

What is the IUPAC name of (Z)-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 (Z)-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 6211267) is (Z)-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 (Z)-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 (Z)-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)n1/N=C\c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of (Z)-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-INGKJJEOSA-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/b17-4-.
What are the key properties of (Z)-1-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?
(Z)-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 (Z)-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 6211267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).