ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate

C7H10N4O3 — CID 110471089

IUPACethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1n[nH]c(C)n1
InChIInChI=1S/C7H10N4O3/c1-3-14-6(13)5(12)9-7-8-4(2)10-11-7/h3H2,1-2H3,(H2,8,9,10,11,12)
InChIKeySFQGIVADXWCCDI-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.39
Rot. Bonds2

About ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate

ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate (PubChem CID 110471089) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate
PubChem CID110471089
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Nameethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1n[nH]c(C)n1
InChIInChI=1S/C7H10N4O3/c1-3-14-6(13)5(12)9-7-8-4(2)10-11-7/h3H2,1-2H3,(H2,8,9,10,11,12)
InChIKeySFQGIVADXWCCDI-UHFFFAOYSA-N
XLogP-0.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate (CID 110471089) is ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1n[nH]c(C)n1.
What is the InChIKey of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate?
The InChIKey is SFQGIVADXWCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-3-14-6(13)5(12)9-7-8-4(2)10-11-7/h3H2,1-2H3,(H2,8,9,10,11,12).
What are the key properties of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate?
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate has a molecular weight of 198.18 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 110471089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).