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

C20H18N4O — CID 155548459

IUPAC2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)cc1
InChIInChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)11-17-13-19(25)24-20(21-17)22-18(23-24)12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)
InChIKeyHBEDOUMGBLDAJN-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.91
Rot. Bonds4

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

2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155548459) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155548459
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)cc1
InChIInChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)11-17-13-19(25)24-20(21-17)22-18(23-24)12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)
InChIKeyHBEDOUMGBLDAJN-UHFFFAOYSA-N
XLogP2.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155548459) is 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(Cc2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)cc1.
What is the InChIKey of 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HBEDOUMGBLDAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)11-17-13-19(25)24-20(21-17)22-18(23-24)12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23).
What are the key properties of 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 330.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155548459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).