3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one

C23H23N7O2 — CID 5310216

IUPAC3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N7O2/c31-20(28-13-11-27(12-14-28)19-9-5-2-6-10-19)16-29-17-24-22-21(23(29)32)25-26-30(22)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2
InChIKeyYQSLURYHZBEEKS-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.39
Rot. Bonds5

About 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one

3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310216) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310216
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N7O2/c31-20(28-13-11-27(12-14-28)19-9-5-2-6-10-19)16-29-17-24-22-21(23(29)32)25-26-30(22)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2
InChIKeyYQSLURYHZBEEKS-UHFFFAOYSA-N
XLogP1.39
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (CID 5310216) is 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YQSLURYHZBEEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c31-20(28-13-11-27(12-14-28)19-9-5-2-6-10-19)16-29-17-24-22-21(23(29)32)25-26-30(22)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2.
What are the key properties of 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 429.48 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).