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

C11H13N5O4 — CID 51055994

IUPAC3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)CCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C11H13N5O4/c1-7(2)3-4-20-10(17)9-13-11-12-5-8(16(18)19)6-15(11)14-9/h5-7H,3-4H2,1-2H3
InChIKeyOYRGYDZKLKRZRP-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.24
Rot. Bonds5

About 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 51055994) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID51055994
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(C)CCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1
InChIInChI=1S/C11H13N5O4/c1-7(2)3-4-20-10(17)9-13-11-12-5-8(16(18)19)6-15(11)14-9/h5-7H,3-4H2,1-2H3
InChIKeyOYRGYDZKLKRZRP-UHFFFAOYSA-N
XLogP1.24
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.24
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'}

Analyze 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate 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 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 51055994) is 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CC(C)CCOC(=O)c1nc2ncc([N+](=O)[O-])cn2n1.
What is the InChIKey of 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is OYRGYDZKLKRZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-7(2)3-4-20-10(17)9-13-11-12-5-8(16(18)19)6-15(11)14-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 51055994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).