5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H21N5O — CID 23613946

IUPAC5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(CN(C)Cc4ccccc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C21H21N5O/c1-15-8-10-17(11-9-15)20-23-21-22-18(12-19(27)26(21)24-20)14-25(2)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,23,24)
InChIKeyWZYAZYVBDHXVNO-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.03
Rot. Bonds5

About 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 23613946) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID23613946
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-c2nc3nc(CN(C)Cc4ccccc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C21H21N5O/c1-15-8-10-17(11-9-15)20-23-21-22-18(12-19(27)26(21)24-20)14-25(2)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,23,24)
InChIKeyWZYAZYVBDHXVNO-UHFFFAOYSA-N
XLogP3.03
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-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-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 23613946) is 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-c2nc3nc(CN(C)Cc4ccccc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WZYAZYVBDHXVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-8-10-17(11-9-15)20-23-21-22-18(12-19(27)26(21)24-20)14-25(2)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 359.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23613946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).