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

C18H13ClN4O — CID 155558460

IUPAC2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C18H13ClN4O/c19-14-8-6-13(7-9-14)15-11-17(24)23-18(20-15)21-16(22-23)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,22)
InChIKeyJOJYSNXHYOYMGY-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.33
Rot. Bonds3

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

2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155558460) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155558460
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C18H13ClN4O/c19-14-8-6-13(7-9-14)15-11-17(24)23-18(20-15)21-16(22-23)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,22)
InChIKeyJOJYSNXHYOYMGY-UHFFFAOYSA-N
XLogP3.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.33
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-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155558460) is 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc(Cl)cc2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JOJYSNXHYOYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-14-8-6-13(7-9-14)15-11-17(24)23-18(20-15)21-16(22-23)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,22).
What are the key properties of 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 336.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155558460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).