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

C19H15ClN4O — CID 2029494

IUPAC6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H15ClN4O/c1-12-16(11-13-5-3-2-4-6-13)18(25)24-19(21-12)22-17(23-24)14-7-9-15(20)10-8-14/h2-10H,11H2,1H3,(H,21,22,23)
InChIKeyFSXSOGFLYQZBBJ-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.64
Rot. Bonds3

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

6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2029494) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2029494
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H15ClN4O/c1-12-16(11-13-5-3-2-4-6-13)18(25)24-19(21-12)22-17(23-24)14-7-9-15(20)10-8-14/h2-10H,11H2,1H3,(H,21,22,23)
InChIKeyFSXSOGFLYQZBBJ-UHFFFAOYSA-N
XLogP3.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2029494) is 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FSXSOGFLYQZBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-12-16(11-13-5-3-2-4-6-13)18(25)24-19(21-12)22-17(23-24)14-7-9-15(20)10-8-14/h2-10H,11H2,1H3,(H,21,22,23).
What are the key properties of 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 350.81 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(4-chlorophenyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2029494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).