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

C16H17N7O3 — CID 7027167

IUPAC(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N\n1c(C)nnc1-n1nc(C)cc1C
InChIInChI=1S/C16H17N7O3/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-8-14(23(24)25)5-6-15(13)26-4/h5-9H,1-4H3/b17-9-
InChIKeyVOFWMXQLJUIHSR-MFOYZWKCSA-N
MW355.36 g/mol
LogP2.19
Rot. Bonds5

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

(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine (PubChem CID 7027167) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
PubChem CID7027167
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine
SMILESCOc1ccc([N+](=O)[O-])cc1/C=N\n1c(C)nnc1-n1nc(C)cc1C
InChIInChI=1S/C16H17N7O3/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-8-14(23(24)25)5-6-15(13)26-4/h5-9H,1-4H3/b17-9-
InChIKeyVOFWMXQLJUIHSR-MFOYZWKCSA-N
XLogP2.19
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.19
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

(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)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine
CID 1335555
4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol
CID 2164539
1-(2,5-dimethoxy-4-nitrophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
CID 3495052
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
(E)-1-(4-tert-butylphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 45037734
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
N-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]-5H-tetrazol-5-amine
CID 6872148

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine?
The IUPAC name of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine (CID 7027167) is (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine?
The canonical SMILES for (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine is COc1ccc([N+](=O)[O-])cc1/C=N\n1c(C)nnc1-n1nc(C)cc1C.
What is the InChIKey of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine?
The InChIKey is VOFWMXQLJUIHSR-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-10-7-11(2)21(20-10)16-19-18-12(3)22(16)17-9-13-8-14(23(24)25)5-6-15(13)26-4/h5-9H,1-4H3/b17-9-.
What are the key properties of (Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine?
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine has a molecular weight of 355.36 g/mol, XLogP of 2.19, 5 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)-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxy-5-nitrophenyl)methanimine is sourced from PubChem (CID 7027167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).