3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

C19H14ClN5O2 — CID 5310497

IUPAC3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O2/c20-15-8-6-14(7-9-15)16(26)11-24-12-21-18-17(19(24)27)22-23-25(18)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyZUAMMHYNGMEMGE-UHFFFAOYSA-N
MW379.81 g/mol
LogP2.57
Rot. Bonds5

About 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one

3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 5310497) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID5310497
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O2/c20-15-8-6-14(7-9-15)16(26)11-24-12-21-18-17(19(24)27)22-23-25(18)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyZUAMMHYNGMEMGE-UHFFFAOYSA-N
XLogP2.57
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Carboxyamidotriazole
CID 108144
methyl 2-[3-(4-chlorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 3241168
Methyl 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3243637
3-benzyl-6-cinnamyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310258
3-(4-chlorobenzyl)-6-(2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310367
3-Benzyl-6-phenacyltriazolo[4,5-d]pyrimidin-7-one
CID 5310525
3-(4-chlorobenzyl)-6-(2-oxo-2-phenylethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 16187034
1-{4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-heptan-1-one
CID 135439063
[3-(3-Benzyl-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-piperidin-1-yl]-phenyl-methanone
CID 135450635
3-[(4-chlorophenyl)methyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546721
5-amino-1-(4-chlorobenzyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 1202271
3-(4-chlorobenzyl)-6-(3-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3239509

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 5310497) is 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZUAMMHYNGMEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-15-8-6-14(7-9-15)16(26)11-24-12-21-18-17(19(24)27)22-23-25(18)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2.
What are the key properties of 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 379.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).