3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one

C16H17N7O — CID 3077735

IUPAC3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccccc3N)nnc2c2c1ncn2C
InChIInChI=1S/C16H17N7O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-6-4-5-7-11(10)17/h4-7,9H,3,8,17H2,1-2H3
InChIKeyGIROFKHYVQPUGV-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.44
Rot. Bonds3

About 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one

3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077735) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077735
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccccc3N)nnc2c2c1ncn2C
InChIInChI=1S/C16H17N7O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-6-4-5-7-11(10)17/h4-7,9H,3,8,17H2,1-2H3
InChIKeyGIROFKHYVQPUGV-UHFFFAOYSA-N
XLogP1.44
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077735) is 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3ccccc3N)nnc2c2c1ncn2C.
What is the InChIKey of 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is GIROFKHYVQPUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-6-4-5-7-11(10)17/h4-7,9H,3,8,17H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 323.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).