1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione

C23H22N6O3 — CID 27369501

IUPAC1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12
InChIInChI=1S/C23H22N6O3/c1-3-13-28-18-20(30)24-23(31)27(2)21(18)29-19(25-26-22(28)29)16-9-11-17(12-10-16)32-14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,24,30,31)
InChIKeyVHWAGOSXURYJEY-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.73
Rot. Bonds6

About 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione

1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 27369501) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID27369501
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12
InChIInChI=1S/C23H22N6O3/c1-3-13-28-18-20(30)24-23(31)27(2)21(18)29-19(25-26-22(28)29)16-9-11-17(12-10-16)32-14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,24,30,31)
InChIKeyVHWAGOSXURYJEY-UHFFFAOYSA-N
XLogP2.73
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione (CID 27369501) is 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione is CCCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12.
What is the InChIKey of 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is VHWAGOSXURYJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-3-13-28-18-20(30)24-23(31)27(2)21(18)29-19(25-26-22(28)29)16-9-11-17(12-10-16)32-14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,24,30,31).
What are the key properties of 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione?
1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 430.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(4-phenylmethoxyphenyl)-5-propylpurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 27369501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).