N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C23H20N6O5 — CID 55672167

IUPACN-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1OCc1cccnc1
InChIInChI=1S/C23H20N6O5/c1-15-22(26-27-28(15)18-6-3-7-19(12-18)29(31)32)23(30)25-17-8-9-20(33-2)21(11-17)34-14-16-5-4-10-24-13-16/h3-13H,14H2,1-2H3,(H,25,30)
InChIKeyKZDYBPKVJAGKLY-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.72
Rot. Bonds8

About N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55672167) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55672167
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC NameN-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1OCc1cccnc1
InChIInChI=1S/C23H20N6O5/c1-15-22(26-27-28(15)18-6-3-7-19(12-18)29(31)32)23(30)25-17-8-9-20(33-2)21(11-17)34-14-16-5-4-10-24-13-16/h3-13H,14H2,1-2H3,(H,25,30)
InChIKeyKZDYBPKVJAGKLY-UHFFFAOYSA-N
XLogP3.72
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55672167) is N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)cc1OCc1cccnc1.
What is the InChIKey of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is KZDYBPKVJAGKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5/c1-15-22(26-27-28(15)18-6-3-7-19(12-18)29(31)32)23(30)25-17-8-9-20(33-2)21(11-17)34-14-16-5-4-10-24-13-16/h3-13H,14H2,1-2H3,(H,25,30).
What are the key properties of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55672167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).