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

C17H13N5O — CID 672604

IUPAC3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1
InChIInChI=1S/C17H13N5O/c23-17-15-16(18-12-21(17)14-9-5-2-6-10-14)22(20-19-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2
InChIKeyWRTMNELQRQQCOI-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.03
Rot. Bonds3

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

3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 672604) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID672604
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1
InChIInChI=1S/C17H13N5O/c23-17-15-16(18-12-21(17)14-9-5-2-6-10-14)22(20-19-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2
InChIKeyWRTMNELQRQQCOI-UHFFFAOYSA-N
XLogP2.03
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 672604) is 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1.
What is the InChIKey of 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WRTMNELQRQQCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c23-17-15-16(18-12-21(17)14-9-5-2-6-10-14)22(20-19-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2.
What are the key properties of 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 303.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 672604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).