N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide

C23H19N7O5 — CID 162649773

IUPACN-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)cc1
InChIInChI=1S/C23H19N7O5/c1-34-21-5-2-19(3-6-21)29-14-18(26-28-29)15-35-22-7-4-20(30(32)33)12-17(22)13-25-27-23(31)16-8-10-24-11-9-16/h2-14H,15H2,1H3,(H,27,31)/b25-13+
InChIKeyGRAUUBYDDXJMTB-DHRITJCHSA-N
MW473.45 g/mol
LogP2.92
Rot. Bonds9

About N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 162649773) has the molecular formula C23H19N7O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID162649773
Molecular FormulaC23H19N7O5
Molecular Weight473.45 g/mol
Exact Mass473.14
IUPAC NameN-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)cc1
InChIInChI=1S/C23H19N7O5/c1-34-21-5-2-19(3-6-21)29-14-18(26-28-29)15-35-22-7-4-20(30(32)33)12-17(22)13-25-27-23(31)16-8-10-24-11-9-16/h2-14H,15H2,1H3,(H,27,31)/b25-13+
InChIKeyGRAUUBYDDXJMTB-DHRITJCHSA-N
XLogP2.92
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
N-[(E)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 5349322
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126223684
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401153
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998216
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide (CID 162649773) is N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide is COc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)cc1.
What is the InChIKey of N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is GRAUUBYDDXJMTB-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19N7O5/c1-34-21-5-2-19(3-6-21)29-14-18(26-28-29)15-35-22-7-4-20(30(32)33)12-17(22)13-25-27-23(31)16-8-10-24-11-9-16/h2-14H,15H2,1H3,(H,27,31)/b25-13+.
What are the key properties of N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 473.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-5-nitrophenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 162649773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).