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

C13H11ClN4O — CID 934923

IUPAC2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H11ClN4O/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyCPWDVKFUCKKYBY-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.97
Rot. Bonds2

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

2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 934923) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID934923
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H11ClN4O/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyCPWDVKFUCKKYBY-UHFFFAOYSA-N
XLogP1.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 934923) is 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CPWDVKFUCKKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 274.71 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 934923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).