3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one

C18H15N5O — CID 719199

IUPAC3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C18H15N5O/c1-13-19-17-16(18(24)23(13)15-10-6-3-7-11-15)20-21-22(17)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyZRULOIPKGLDWKM-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.33
Rot. Bonds3

About 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 719199) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID719199
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C18H15N5O/c1-13-19-17-16(18(24)23(13)15-10-6-3-7-11-15)20-21-22(17)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyZRULOIPKGLDWKM-UHFFFAOYSA-N
XLogP2.33
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 719199) is 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2Cc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZRULOIPKGLDWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-13-19-17-16(18(24)23(13)15-10-6-3-7-11-15)20-21-22(17)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 317.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 719199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).