sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate

C4H5N4NaO2 — CID 59485974

IUPACsodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate
SMILESCCOC(=O)c1nn[n-]n1.[Na+]
InChIInChI=1S/C4H6N4O2.Na/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8,9);/q;+1/p-1
InChIKeyVQNJMUUEIMIRJX-UHFFFAOYSA-M
MW164.10 g/mol
LogP-3.99
Rot. Bonds2

About sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate

sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate (PubChem CID 59485974) has the molecular formula C4H5N4NaO2 and a molecular weight of 164.10 g/mol. Its IUPAC name is sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate.

Molecular Properties

Compound Namesodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate
PubChem CID59485974
Molecular FormulaC4H5N4NaO2
Molecular Weight164.10 g/mol
Exact Mass164.03
IUPAC Namesodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate
SMILESCCOC(=O)c1nn[n-]n1.[Na+]
InChIInChI=1S/C4H6N4O2.Na/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8,9);/q;+1/p-1
InChIKeyVQNJMUUEIMIRJX-UHFFFAOYSA-M
XLogP-3.99
TPSA79.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 5-3.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen
CID 155716466
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
CID 163395737
CID 163395737
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate
CID 102379589
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
CID 11389678
CID 11389678
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848

Frequently Asked Questions

What is the IUPAC name of sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate?
The IUPAC name of sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate (CID 59485974) is sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate.
What is the SMILES notation for sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate?
The canonical SMILES for sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate is CCOC(=O)c1nn[n-]n1.[Na+].
What is the InChIKey of sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate?
The InChIKey is VQNJMUUEIMIRJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N4O2.Na/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8,9);/q;+1/p-1.
What are the key properties of sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate?
sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate has a molecular weight of 164.10 g/mol, XLogP of -3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl 1,2,4-triaza-3-azanidacyclopenta-1,4-diene-5-carboxylate is sourced from PubChem (CID 59485974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).