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

C21H17ClN6O2 — CID 20869504

IUPAC3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCc2ccccc21
InChIInChI=1S/C21H17ClN6O2/c22-16-7-5-14(6-8-16)11-28-20-19(24-25-28)21(30)26(13-23-20)12-18(29)27-10-9-15-3-1-2-4-17(15)27/h1-8,13H,9-12H2
InChIKeyVWJJHMLXJCACCI-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.28
Rot. Bonds4

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

3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 20869504) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID20869504
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCc2ccccc21
InChIInChI=1S/C21H17ClN6O2/c22-16-7-5-14(6-8-16)11-28-20-19(24-25-28)21(30)26(13-23-20)12-18(29)27-10-9-15-3-1-2-4-17(15)27/h1-8,13H,9-12H2
InChIKeyVWJJHMLXJCACCI-UHFFFAOYSA-N
XLogP2.28
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407
3-benzyl-6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111068
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7200055
1-[(4-chlorophenyl)methyl]-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]quinoxaline-2,3-dione
CID 46357331
1-(4-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16798461
6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dimethylpyrazolo[4,3-d]pyrimidin-7-one
CID 39890764
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23770620
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1088466
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932001
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51047492
2-(3-benzyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-(2-fluorophenyl)acetamide
CID 7111072

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one (CID 20869504) is 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCc2ccccc21.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VWJJHMLXJCACCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c22-16-7-5-14(6-8-16)11-28-20-19(24-25-28)21(30)26(13-23-20)12-18(29)27-10-9-15-3-1-2-4-17(15)27/h1-8,13H,9-12H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 420.86 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 20869504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).