5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid

C11H12N4O6 — CID 102645958

IUPAC5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N4O6/c1-20-5-4-8-10(11(16)17)12-13-14(8)6-7-2-3-9(21-7)15(18)19/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyZYAYSAAZZHCHSE-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.71
Rot. Bonds7

About 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid

5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102645958) has the molecular formula C11H12N4O6 and a molecular weight of 296.24 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID102645958
Molecular FormulaC11H12N4O6
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N4O6/c1-20-5-4-8-10(11(16)17)12-13-14(8)6-7-2-3-9(21-7)15(18)19/h2-3H,4-6H2,1H3,(H,16,17)
InChIKeyZYAYSAAZZHCHSE-UHFFFAOYSA-N
XLogP0.71
TPSA133.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.71
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

methyl 5-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylate
CID 102646144
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645799
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645782
5-(2-methoxyethyl)-1-[(6-methoxy-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645892
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
methyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646255
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid (CID 102645958) is 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is ZYAYSAAZZHCHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O6/c1-20-5-4-8-10(11(16)17)12-13-14(8)6-7-2-3-9(21-7)15(18)19/h2-3H,4-6H2,1H3,(H,16,17).
What are the key properties of 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid?
5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 296.24 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102645958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).