methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate

C14H13N5O3 — CID 24761828

IUPACmethyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate
SMILESCOC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O
InChIInChI=1S/C14H13N5O3/c1-9(14(21)22-2)18-8-15-12-11(13(18)20)16-17-19(12)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyPQTNFJLARFDZGI-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.71
Rot. Bonds3

About methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate

methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate (PubChem CID 24761828) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate
PubChem CID24761828
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Namemethyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate
SMILESCOC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O
InChIInChI=1S/C14H13N5O3/c1-9(14(21)22-2)18-8-15-12-11(13(18)20)16-17-19(12)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyPQTNFJLARFDZGI-UHFFFAOYSA-N
XLogP0.71
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate 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-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate?
The IUPAC name of methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate (CID 24761828) is methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate.
What is the SMILES notation for methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate?
The canonical SMILES for methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate is COC(=O)C(C)n1cnc2c(nnn2-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate?
The InChIKey is PQTNFJLARFDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-9(14(21)22-2)18-8-15-12-11(13(18)20)16-17-19(12)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate?
methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate has a molecular weight of 299.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 24761828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).