ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C8H7N5O4 — CID 1378895

IUPACethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C8H7N5O4/c1-2-17-7(14)6-10-8-9-3-5(13(15)16)4-12(8)11-6/h3-4H,2H2,1H3
InChIKeyIFAAKHLFOBVSRR-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.21
Rot. Bonds3

About ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1378895) has the molecular formula C8H7N5O4 and a molecular weight of 237.17 g/mol. Its IUPAC name is ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1378895
Molecular FormulaC8H7N5O4
Molecular Weight237.17 g/mol
Exact Mass237.05
IUPAC Nameethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C8H7N5O4/c1-2-17-7(14)6-10-8-9-3-5(13(15)16)4-12(8)11-6/h3-4H,2H2,1H3
InChIKeyIFAAKHLFOBVSRR-UHFFFAOYSA-N
XLogP0.21
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 1378895) is ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is IFAAKHLFOBVSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O4/c1-2-17-7(14)6-10-8-9-3-5(13(15)16)4-12(8)11-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 237.17 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1378895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).