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

C9H9N5O4 — CID 30842140

IUPACpropyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C9H9N5O4/c1-2-3-18-8(15)7-11-9-10-4-6(14(16)17)5-13(9)12-7/h4-5H,2-3H2,1H3
InChIKeyHBIDNFLAOGDIFK-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.60
Rot. Bonds4

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

propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 30842140) has the molecular formula C9H9N5O4 and a molecular weight of 251.20 g/mol. Its IUPAC name is propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID30842140
Molecular FormulaC9H9N5O4
Molecular Weight251.20 g/mol
Exact Mass251.07
IUPAC Namepropyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C9H9N5O4/c1-2-3-18-8(15)7-11-9-10-4-6(14(16)17)5-13(9)12-7/h4-5H,2-3H2,1H3
InChIKeyHBIDNFLAOGDIFK-UHFFFAOYSA-N
XLogP0.60
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.60
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 propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 30842140) is propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HBIDNFLAOGDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4/c1-2-3-18-8(15)7-11-9-10-4-6(14(16)17)5-13(9)12-7/h4-5H,2-3H2,1H3.
What are the key properties of propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 30842140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).