5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H21N5O — CID 143995274

IUPAC5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3ccccc3C)nc2n1
InChIInChI=1S/C22H21N5O/c1-4-16-10-7-9-15(3)20(16)23-13-17-12-19(28)27-22(24-17)25-21(26-27)18-11-6-5-8-14(18)2/h4-12,23H,1,13H2,2-3H3,(H,24,25,26)
InChIKeyUNPGWRYTHRVITO-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.96
Rot. Bonds5

About 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143995274) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143995274
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3ccccc3C)nc2n1
InChIInChI=1S/C22H21N5O/c1-4-16-10-7-9-15(3)20(16)23-13-17-12-19(28)27-22(24-17)25-21(26-27)18-11-6-5-8-14(18)2/h4-12,23H,1,13H2,2-3H3,(H,24,25,26)
InChIKeyUNPGWRYTHRVITO-UHFFFAOYSA-N
XLogP3.96
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143995274) is 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C=Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3ccccc3C)nc2n1.
What is the InChIKey of 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UNPGWRYTHRVITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-4-16-10-7-9-15(3)20(16)23-13-17-12-19(28)27-22(24-17)25-21(26-27)18-11-6-5-8-14(18)2/h4-12,23H,1,13H2,2-3H3,(H,24,25,26).
What are the key properties of 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 371.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethenyl-6-methylanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143995274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).