5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H13N5O2 — CID 61027727

IUPAC5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCNc1ccc(OCc2cc(=O)n3[nH]cnc3n2)cc1
InChIInChI=1S/C13H13N5O2/c1-14-9-2-4-11(5-3-9)20-7-10-6-12(19)18-13(17-10)15-8-16-18/h2-6,8,14H,7H2,1H3,(H,15,16,17)
InChIKeyASVOKXGDDPMZNM-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.04
Rot. Bonds4

About 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 61027727) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID61027727
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCNc1ccc(OCc2cc(=O)n3[nH]cnc3n2)cc1
InChIInChI=1S/C13H13N5O2/c1-14-9-2-4-11(5-3-9)20-7-10-6-12(19)18-13(17-10)15-8-16-18/h2-6,8,14H,7H2,1H3,(H,15,16,17)
InChIKeyASVOKXGDDPMZNM-UHFFFAOYSA-N
XLogP1.04
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 61027727) is 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CNc1ccc(OCc2cc(=O)n3[nH]cnc3n2)cc1.
What is the InChIKey of 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ASVOKXGDDPMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-14-9-2-4-11(5-3-9)20-7-10-6-12(19)18-13(17-10)15-8-16-18/h2-6,8,14H,7H2,1H3,(H,15,16,17).
What are the key properties of 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 271.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylamino)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 61027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).