5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H20N4O2 — CID 58448010

IUPAC5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cccc(C)c1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C21H20N4O2/c1-3-15-11-7-8-14(2)19(15)27-13-17-12-18(26)25-21(22-17)23-20(24-25)16-9-5-4-6-10-16/h4-12H,3,13H2,1-2H3,(H,22,23,24)
InChIKeyHBNQQAKVKHDQCG-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.53
Rot. Bonds5

About 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448010) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448010
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cccc(C)c1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C21H20N4O2/c1-3-15-11-7-8-14(2)19(15)27-13-17-12-18(26)25-21(22-17)23-20(24-25)16-9-5-4-6-10-16/h4-12H,3,13H2,1-2H3,(H,22,23,24)
InChIKeyHBNQQAKVKHDQCG-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-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-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448010) is 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1cccc(C)c1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HBNQQAKVKHDQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-15-11-7-8-14(2)19(15)27-13-17-12-18(26)25-21(22-17)23-20(24-25)16-9-5-4-6-10-16/h4-12H,3,13H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 360.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-6-methylphenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).