5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione

C22H19ClN6O3 — CID 27655544

IUPAC5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCOc1ccc(-c2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1
InChIInChI=1S/C22H19ClN6O3/c1-3-32-16-10-6-14(7-11-16)18-25-26-21-28(12-13-4-8-15(23)9-5-13)17-19(30)24-22(31)27(2)20(17)29(18)21/h4-11H,3,12H2,1-2H3,(H,24,30,31)
InChIKeyFNSIGRGUHZNDEJ-UHFFFAOYSA-N
MW450.89 g/mol
LogP2.84
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione

5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 27655544) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID27655544
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC Name5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCOc1ccc(-c2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1
InChIInChI=1S/C22H19ClN6O3/c1-3-32-16-10-6-14(7-11-16)18-25-26-21-28(12-13-4-8-15(23)9-5-13)17-19(30)24-22(31)27(2)20(17)29(18)21/h4-11H,3,12H2,1-2H3,(H,24,30,31)
InChIKeyFNSIGRGUHZNDEJ-UHFFFAOYSA-N
XLogP2.84
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione (CID 27655544) is 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione is CCOc1ccc(-c2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is FNSIGRGUHZNDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-3-32-16-10-6-14(7-11-16)18-25-26-21-28(12-13-4-8-15(23)9-5-13)17-19(30)24-22(31)27(2)20(17)29(18)21/h4-11H,3,12H2,1-2H3,(H,24,30,31).
What are the key properties of 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione?
5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 450.89 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-8-(4-ethoxyphenyl)-1-methylpurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 27655544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).