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

C16H17N7O4 — CID 3495052

IUPAC1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1C=Nn1cnnc1-n1nc(C)cc1C
InChIInChI=1S/C16H17N7O4/c1-10-5-11(2)22(20-10)16-19-17-9-21(16)18-8-12-6-15(27-4)13(23(24)25)7-14(12)26-3/h5-9H,1-4H3
InChIKeyHLISRQWEJMRYDT-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.89
Rot. Bonds6

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

1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 3495052) has the molecular formula C16H17N7O4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
PubChem CID3495052
Molecular FormulaC16H17N7O4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1C=Nn1cnnc1-n1nc(C)cc1C
InChIInChI=1S/C16H17N7O4/c1-10-5-11(2)22(20-10)16-19-17-9-21(16)18-8-12-6-15(27-4)13(23(24)25)7-14(12)26-3/h5-9H,1-4H3
InChIKeyHLISRQWEJMRYDT-UHFFFAOYSA-N
XLogP1.89
TPSA122.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.89
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

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(5-nitrofuran-2-yl)methanimine
CID 9244516
(Z)-1-(3-bromo-4-methoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 9244975
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(4-methoxy-3-nitrophenyl)methanimine
CID 5350246
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
2-bromo-4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol
CID 136720853
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
CID 7027167
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2,4,5-trimethoxyphenyl)methanimine
CID 7027183
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 136720855
4-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135699733
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]methanimine
CID 9244917

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine (CID 3495052) is 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine is COc1cc([N+](=O)[O-])c(OC)cc1C=Nn1cnnc1-n1nc(C)cc1C.
What is the InChIKey of 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is HLISRQWEJMRYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O4/c1-10-5-11(2)22(20-10)16-19-17-9-21(16)18-8-12-6-15(27-4)13(23(24)25)7-14(12)26-3/h5-9H,1-4H3.
What are the key properties of 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?
1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 371.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 3495052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).