ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate

C6H8N4O4 — CID 135469020

IUPACethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c1-2-14-5(11)3-4-7-6(9-8-4)10(12)13/h2-3H2,1H3,(H,7,8,9)
InChIKeyQBNIAZPZUDIHHU-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.18
Rot. Bonds4

About ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate

ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 135469020) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate
PubChem CID135469020
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Nameethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c1-2-14-5(11)3-4-7-6(9-8-4)10(12)13/h2-3H2,1H3,(H,7,8,9)
InChIKeyQBNIAZPZUDIHHU-UHFFFAOYSA-N
XLogP-0.18
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate (CID 135469020) is ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)Cc1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is QBNIAZPZUDIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-2-14-5(11)3-4-7-6(9-8-4)10(12)13/h2-3H2,1H3,(H,7,8,9).
What are the key properties of ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate?
ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 200.15 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 135469020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).