5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H12N4O — CID 2967534

IUPAC5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C13H12N4O/c1-8-9(2)14-13-15-11(16-17(13)12(8)18)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,16)
InChIKeyAOUGLXNXGFDSGW-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.70
Rot. Bonds1

About 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2967534) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2967534
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C13H12N4O/c1-8-9(2)14-13-15-11(16-17(13)12(8)18)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,16)
InChIKeyAOUGLXNXGFDSGW-UHFFFAOYSA-N
XLogP1.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2967534) is 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(-c3ccccc3)[nH]n2c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AOUGLXNXGFDSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-8-9(2)14-13-15-11(16-17(13)12(8)18)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 240.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2967534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).