ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate

C20H20N4O6 — CID 169400019

IUPACethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C20H20N4O6/c1-4-29-20(25)19-18(21-23-22-19)13-5-8-17(28-3)14(10-13)11-30-15-6-7-16(24(26)27)12(2)9-15/h5-10H,4,11H2,1-3H3,(H,21,22,23)
InChIKeyWMQSKUFBSDHNFF-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.45
Rot. Bonds8

About ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400019) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400019
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Nameethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C20H20N4O6/c1-4-29-20(25)19-18(21-23-22-19)13-5-8-17(28-3)14(10-13)11-30-15-6-7-16(24(26)27)12(2)9-15/h5-10H,4,11H2,1-3H3,(H,21,22,23)
InChIKeyWMQSKUFBSDHNFF-UHFFFAOYSA-N
XLogP3.45
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
dimethyl 3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388317
4-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819
5-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402986
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate (CID 169400019) is ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is WMQSKUFBSDHNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-4-29-20(25)19-18(21-23-22-19)13-5-8-17(28-3)14(10-13)11-30-15-6-7-16(24(26)27)12(2)9-15/h5-10H,4,11H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).