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

C20H18N4O2 — CID 667143

IUPAC6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C20H18N4O2/c1-13-17(12-14-6-4-3-5-7-14)19(25)24-20(21-13)22-18(23-24)15-8-10-16(26-2)11-9-15/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyZVROFUDENGUKHP-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.99
Rot. Bonds4

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

6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 667143) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID667143
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C20H18N4O2/c1-13-17(12-14-6-4-3-5-7-14)19(25)24-20(21-13)22-18(23-24)15-8-10-16(26-2)11-9-15/h3-11H,12H2,1-2H3,(H,21,22,23)
InChIKeyZVROFUDENGUKHP-UHFFFAOYSA-N
XLogP2.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 667143) is 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1.
What is the InChIKey of 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZVROFUDENGUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-17(12-14-6-4-3-5-7-14)19(25)24-20(21-13)22-18(23-24)15-8-10-16(26-2)11-9-15/h3-11H,12H2,1-2H3,(H,21,22,23).
What are the key properties of 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 346.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(4-methoxyphenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 667143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).