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

C20H18N4O — CID 155536482

IUPAC5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2nc3nc(Cc4ccccc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)12-18-22-20-21-17(13-19(25)24(20)23-18)11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)
InChIKeyQVFGPRNEQAHOTP-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.91
Rot. Bonds4

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

5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155536482) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155536482
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(Cc2nc3nc(Cc4ccccc4)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)12-18-22-20-21-17(13-19(25)24(20)23-18)11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)
InChIKeyQVFGPRNEQAHOTP-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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Related Compounds

2-Methyl-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 666383
5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 5039735
5-Phenyl-2-m-tolyl-pyrazolo[1,5-a]pyrimidin-7-ol
CID 2857627
5-ethyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 17584764
2,5-diphenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 661929
5-Tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 665720
5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 666835
2-phenethyl-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 935179
2-benzyl-5-(phenylsulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24958937
2-(4-tert-Butyl-phenyl)-5-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 339730
5-Propyl-2-p-tolyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 652947
2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-ol
CID 666033

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155536482) is 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(Cc2nc3nc(Cc4ccccc4)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QVFGPRNEQAHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-7-9-16(10-8-14)12-18-22-20-21-17(13-19(25)24(20)23-18)11-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,22,23).
What are the key properties of 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-benzyl-2-[(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 5-benzyl-2-[(4-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155536482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).