ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate

C8H10N4O5 — CID 60974661

IUPACethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H10N4O5/c1-2-17-7(14)3-6(13)4-11-5-9-8(10-11)12(15)16/h5H,2-4H2,1H3
InChIKeyMEUGWXBSIBIENV-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.29
Rot. Bonds6

About ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate

ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate (PubChem CID 60974661) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
PubChem CID60974661
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Nameethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H10N4O5/c1-2-17-7(14)3-6(13)4-11-5-9-8(10-11)12(15)16/h5H,2-4H2,1H3
InChIKeyMEUGWXBSIBIENV-UHFFFAOYSA-N
XLogP-0.29
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86822080
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058565
1-(3-nitro-1,2,4-triazol-1-yl)butan-2-ol
CID 60912463
1-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide
CID 5303534
(2S)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 7335543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate (CID 60974661) is ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate?
The InChIKey is MEUGWXBSIBIENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5/c1-2-17-7(14)3-6(13)4-11-5-9-8(10-11)12(15)16/h5H,2-4H2,1H3.
What are the key properties of ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate?
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate has a molecular weight of 242.19 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate is sourced from PubChem (CID 60974661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).