methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate

C9H13N5O6 — CID 14458232

IUPACmethyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate
SMILESCOCCNC(=O)c1nc([N+](=O)[O-])nn1CC(=O)OC
InChIInChI=1S/C9H13N5O6/c1-19-4-3-10-8(16)7-11-9(14(17)18)12-13(7)5-6(15)20-2/h3-5H2,1-2H3,(H,10,16)
InChIKeyVYZXVJVEBLHVAV-UHFFFAOYSA-N
MW287.23 g/mol
LogP-1.26
Rot. Bonds7

About methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate

methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate (PubChem CID 14458232) has the molecular formula C9H13N5O6 and a molecular weight of 287.23 g/mol. Its IUPAC name is methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate
PubChem CID14458232
Molecular FormulaC9H13N5O6
Molecular Weight287.23 g/mol
Exact Mass287.09
IUPAC Namemethyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate
SMILESCOCCNC(=O)c1nc([N+](=O)[O-])nn1CC(=O)OC
InChIInChI=1S/C9H13N5O6/c1-19-4-3-10-8(16)7-11-9(14(17)18)12-13(7)5-6(15)20-2/h3-5H2,1-2H3,(H,10,16)
InChIKeyVYZXVJVEBLHVAV-UHFFFAOYSA-N
XLogP-1.26
TPSA138.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-hydroxyethyl)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051960
1-[N,N-bis(hydroxyethyl)carbamoylmethyl]-3-nitro-1,2,4-triazole-5-carboxylic acid methoxyethylamide
CID 14051962
N,N-bis(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051963
N-(2-hydroxyethyl)-2-methyl-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051964
N-(2-hydroxyethyl)-2-(2-hydroxy-3-methoxypropyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051967
N,2-bis(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 14051969
2-[2-(2-Hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247229
2-(2-Morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247234
2-[2-[Bis(2-hydroxyethyl)amino]-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247235
2-[2-(1-Hydroxyethylamino)-2-oxoethyl]-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 21247255
2-[2-(2-hydroxyethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 53641666
2-[2-[ethyl(hydroxy)amino]-2-oxoethyl]-N-(2-hydroxyethyl)-5-nitro-1,2,4-triazole-3-carboxamide
CID 53738301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate (CID 14458232) is methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate is COCCNC(=O)c1nc([N+](=O)[O-])nn1CC(=O)OC.
What is the InChIKey of methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate?
The InChIKey is VYZXVJVEBLHVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O6/c1-19-4-3-10-8(16)7-11-9(14(17)18)12-13(7)5-6(15)20-2/h3-5H2,1-2H3,(H,10,16).
What are the key properties of methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate?
methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate has a molecular weight of 287.23 g/mol, XLogP of -1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methoxyethylcarbamoyl)-3-nitro-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 14458232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).