5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one

C11H9N5O — CID 135968990

IUPAC5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1
InChIInChI=1S/C11H9N5O/c1-7-12-10-9(11(17)13-7)14-16(15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15,17)
InChIKeyMNMYLTFICSFJBN-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.81
Rot. Bonds1

About 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one

5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135968990) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135968990
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1
InChIInChI=1S/C11H9N5O/c1-7-12-10-9(11(17)13-7)14-16(15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15,17)
InChIKeyMNMYLTFICSFJBN-UHFFFAOYSA-N
XLogP0.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135968990) is 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2nn(-c3ccccc3)nc2c(=O)[nH]1.
What is the InChIKey of 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MNMYLTFICSFJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c1-7-12-10-9(11(17)13-7)14-16(15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15,17).
What are the key properties of 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one?
5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 227.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135968990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).