(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine

C12H11N7O3 — CID 9244516

IUPAC(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine
SMILESCc1cc(C)n(-c2nncn2/N=C\c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C12H11N7O3/c1-8-5-9(2)18(16-8)12-15-13-7-17(12)14-6-10-3-4-11(22-10)19(20)21/h3-7H,1-2H3/b14-6-
InChIKeyVWQUWKCNAGXVMY-NSIKDUERSA-N
MW301.27 g/mol
LogP1.46
Rot. Bonds4

About (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine (PubChem CID 9244516) has the molecular formula C12H11N7O3 and a molecular weight of 301.27 g/mol. Its IUPAC name is (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine
PubChem CID9244516
Molecular FormulaC12H11N7O3
Molecular Weight301.27 g/mol
Exact Mass301.09
IUPAC Name(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine
SMILESCc1cc(C)n(-c2nncn2/N=C\c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C12H11N7O3/c1-8-5-9(2)18(16-8)12-15-13-7-17(12)14-6-10-3-4-11(22-10)19(20)21/h3-7H,1-2H3/b14-6-
InChIKeyVWQUWKCNAGXVMY-NSIKDUERSA-N
XLogP1.46
TPSA117.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
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'}

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Related Compounds

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 3495052
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
(Z)-1-(2-chlorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 5373853
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 136720854
(Z)-N-(5,6-dimethylbenzimidazol-1-yl)-1-(5-nitrofuran-2-yl)methanimine
CID 5413544
4-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135699733
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 136720855
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-propoxyphenyl)methanimine
CID 9245112
(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244521
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
CID 9244571
(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine?
The IUPAC name of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine (CID 9244516) is (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine.
What is the SMILES notation for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine?
The canonical SMILES for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine is Cc1cc(C)n(-c2nncn2/N=C\c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine?
The InChIKey is VWQUWKCNAGXVMY-NSIKDUERSA-N. The full InChI is InChI=1S/C12H11N7O3/c1-8-5-9(2)18(16-8)12-15-13-7-17(12)14-6-10-3-4-11(22-10)19(20)21/h3-7H,1-2H3/b14-6-.
What are the key properties of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine?
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine has a molecular weight of 301.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine is sourced from PubChem (CID 9244516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).