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

C10H11N5O4 — CID 2058811

IUPACbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C10H11N5O4/c1-2-3-4-19-9(16)8-12-10-11-5-7(15(17)18)6-14(10)13-8/h5-6H,2-4H2,1H3
InChIKeyTZRKXKXEGQSELW-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.99
Rot. Bonds5

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

butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2058811) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2058811
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Namebutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C10H11N5O4/c1-2-3-4-19-9(16)8-12-10-11-5-7(15(17)18)6-14(10)13-8/h5-6H,2-4H2,1H3
InChIKeyTZRKXKXEGQSELW-UHFFFAOYSA-N
XLogP0.99
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2058811) is butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is TZRKXKXEGQSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-2-3-4-19-9(16)8-12-10-11-5-7(15(17)18)6-14(10)13-8/h5-6H,2-4H2,1H3.
What are the key properties of butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2058811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).