ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate

C17H24N4O7 — CID 118098611

IUPACethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2ncc(OCCOCCOCCOC)cc2O)n1
InChIInChI=1S/C17H24N4O7/c1-3-27-17(23)15-19-12-21(20-15)16-14(22)10-13(11-18-16)28-9-8-26-7-6-25-5-4-24-2/h10-12,22H,3-9H2,1-2H3
InChIKeyIRGPXVXHHXHHIP-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.60
Rot. Bonds13

About ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate

ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate (PubChem CID 118098611) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate
PubChem CID118098611
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Nameethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(-c2ncc(OCCOCCOCCOC)cc2O)n1
InChIInChI=1S/C17H24N4O7/c1-3-27-17(23)15-19-12-21(20-15)16-14(22)10-13(11-18-16)28-9-8-26-7-6-25-5-4-24-2/h10-12,22H,3-9H2,1-2H3
InChIKeyIRGPXVXHHXHHIP-UHFFFAOYSA-N
XLogP0.60
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (5R)-2-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-3,5-dimethyl-4H-imidazole-5-carboxylate
CID 136951607
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137128608
ethyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 136951562
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
propyl (5R)-2-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-3,5-dimethyl-4H-imidazole-5-carboxylate
CID 137094998
diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
CID 15759448
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
ethyl 3-ethyl-5-hydroxyimidazole-4-carboxylate
CID 156703969
ethyl 1-(2-methoxypropan-2-yl)-1,2,4-triazole-3-carboxylate
CID 20744905
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate (CID 118098611) is ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(-c2ncc(OCCOCCOCCOC)cc2O)n1.
What is the InChIKey of ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is IRGPXVXHHXHHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-3-27-17(23)15-19-12-21(20-15)16-14(22)10-13(11-18-16)28-9-8-26-7-6-25-5-4-24-2/h10-12,22H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate?
ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 0.60, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-hydroxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 118098611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).