methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate

C14H21N5O2 — CID 2768429

IUPACmethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate
SMILESCCCCCCC(C(=O)OC)c1ccnc2nc(N)nn12
InChIInChI=1S/C14H21N5O2/c1-3-4-5-6-7-10(12(20)21-2)11-8-9-16-14-17-13(15)18-19(11)14/h8-10H,3-7H2,1-2H3,(H2,15,18)
InChIKeyLJLFBADQMXEABL-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.93
Rot. Bonds7

About methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate

methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate (PubChem CID 2768429) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate
PubChem CID2768429
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Namemethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate
SMILESCCCCCCC(C(=O)OC)c1ccnc2nc(N)nn12
InChIInChI=1S/C14H21N5O2/c1-3-4-5-6-7-10(12(20)21-2)11-8-9-16-14-17-13(15)18-19(11)14/h8-10H,3-7H2,1-2H3,(H2,15,18)
InChIKeyLJLFBADQMXEABL-UHFFFAOYSA-N
XLogP1.93
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate 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 methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate?
The IUPAC name of methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate (CID 2768429) is methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate.
What is the SMILES notation for methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate?
The canonical SMILES for methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate is CCCCCCC(C(=O)OC)c1ccnc2nc(N)nn12.
What is the InChIKey of methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate?
The InChIKey is LJLFBADQMXEABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-4-5-6-7-10(12(20)21-2)11-8-9-16-14-17-13(15)18-19(11)14/h8-10H,3-7H2,1-2H3,(H2,15,18).
What are the key properties of methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate?
methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate has a molecular weight of 291.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate is sourced from PubChem (CID 2768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).