9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one

C21H19N7O — CID 3077757

IUPAC9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccncc3)nnc2c2c1ncn2Cc1ccccc1
InChIInChI=1S/C21H19N7O/c1-2-12-27-19-17(26(14-23-19)13-15-6-4-3-5-7-15)20-25-24-18(28(20)21(27)29)16-8-10-22-11-9-16/h3-11,14H,2,12-13H2,1H3
InChIKeyKUIWRONFPFEIML-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.76
Rot. Bonds5

About 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one

9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077757) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077757
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccncc3)nnc2c2c1ncn2Cc1ccccc1
InChIInChI=1S/C21H19N7O/c1-2-12-27-19-17(26(14-23-19)13-15-6-4-3-5-7-15)20-25-24-18(28(20)21(27)29)16-8-10-22-11-9-16/h3-11,14H,2,12-13H2,1H3
InChIKeyKUIWRONFPFEIML-UHFFFAOYSA-N
XLogP2.76
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one 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 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077757) is 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3ccncc3)nnc2c2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is KUIWRONFPFEIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c1-2-12-27-19-17(26(14-23-19)13-15-6-4-3-5-7-15)20-25-24-18(28(20)21(27)29)16-8-10-22-11-9-16/h3-11,14H,2,12-13H2,1H3.
What are the key properties of 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 385.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-propyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).