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

C21H20N4O2 — CID 58447961

IUPAC5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(OCc2nc3nc(-c4ccccc4)[nH]n3c(=O)c2C)cc1
InChIInChI=1S/C21H20N4O2/c1-3-15-9-11-17(12-10-15)27-13-18-14(2)20(26)25-21(22-18)23-19(24-25)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,22,23,24)
InChIKeyBBFMKIAFMXVGKN-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.53
Rot. Bonds5

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

5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447961) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447961
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(OCc2nc3nc(-c4ccccc4)[nH]n3c(=O)c2C)cc1
InChIInChI=1S/C21H20N4O2/c1-3-15-9-11-17(12-10-15)27-13-18-14(2)20(26)25-21(22-18)23-19(24-25)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,22,23,24)
InChIKeyBBFMKIAFMXVGKN-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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447961) is 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(OCc2nc3nc(-c4ccccc4)[nH]n3c(=O)c2C)cc1.
What is the InChIKey of 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BBFMKIAFMXVGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-15-9-11-17(12-10-15)27-13-18-14(2)20(26)25-21(22-18)23-19(24-25)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-ethylphenoxy)methyl]-6-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-[(4-ethylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).