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

C23H22ClN7O2 — CID 5310367

IUPAC3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22ClN7O2/c24-18-8-6-17(7-9-18)14-31-22-21(26-27-31)23(33)30(16-25-22)15-20(32)29-12-10-28(11-13-29)19-4-2-1-3-5-19/h1-9,16H,10-15H2
InChIKeyZGFXPGDNKWCOLS-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.04
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310367) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310367
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22ClN7O2/c24-18-8-6-17(7-9-18)14-31-22-21(26-27-31)23(33)30(16-25-22)15-20(32)29-12-10-28(11-13-29)19-4-2-1-3-5-19/h1-9,16H,10-15H2
InChIKeyZGFXPGDNKWCOLS-UHFFFAOYSA-N
XLogP2.04
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (CID 5310367) is 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZGFXPGDNKWCOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c24-18-8-6-17(7-9-18)14-31-22-21(26-27-31)23(33)30(16-25-22)15-20(32)29-12-10-28(11-13-29)19-4-2-1-3-5-19/h1-9,16H,10-15H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 463.93 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).