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

C19H15N5O2 — CID 5310525

IUPAC3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C19H15N5O2/c25-16(15-9-5-2-6-10-15)12-23-13-20-18-17(19(23)26)21-22-24(18)11-14-7-3-1-4-8-14/h1-10,13H,11-12H2
InChIKeyLPJUCUOCBRZUDZ-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.92
Rot. Bonds5

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

3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310525) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID5310525
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C19H15N5O2/c25-16(15-9-5-2-6-10-15)12-23-13-20-18-17(19(23)26)21-22-24(18)11-14-7-3-1-4-8-14/h1-10,13H,11-12H2
InChIKeyLPJUCUOCBRZUDZ-UHFFFAOYSA-N
XLogP1.92
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one (CID 5310525) is 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccccc1.
What is the InChIKey of 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LPJUCUOCBRZUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c25-16(15-9-5-2-6-10-15)12-23-13-20-18-17(19(23)26)21-22-24(18)11-14-7-3-1-4-8-14/h1-10,13H,11-12H2.
What are the key properties of 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 345.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).