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

C19H16N4O2 — CID 74221890

IUPAC2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)cc1
InChIInChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)16-12-18(24)23-19(20-16)21-17(22-23)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKeyOMNPYNSKNHMMKK-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.68
Rot. Bonds4

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

2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 74221890) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID74221890
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)cc1
InChIInChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)16-12-18(24)23-19(20-16)21-17(22-23)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKeyOMNPYNSKNHMMKK-UHFFFAOYSA-N
XLogP2.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 74221890) is 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2cc(=O)n3[nH]c(Cc4ccccc4)nc3n2)cc1.
What is the InChIKey of 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OMNPYNSKNHMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)16-12-18(24)23-19(20-16)21-17(22-23)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21,22).
What are the key properties of 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 332.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-methoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 74221890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).