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

C14H14N6OS — CID 3077724

IUPAC9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3cccs3)nnc2c2c1ncn2C
InChIInChI=1S/C14H14N6OS/c1-3-6-19-12-10(18(2)8-15-12)13-17-16-11(20(13)14(19)21)9-5-4-7-22-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyBJWZTWHXLPIJQI-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.92
Rot. Bonds3

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

9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077724) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077724
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3cccs3)nnc2c2c1ncn2C
InChIInChI=1S/C14H14N6OS/c1-3-6-19-12-10(18(2)8-15-12)13-17-16-11(20(13)14(19)21)9-5-4-7-22-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyBJWZTWHXLPIJQI-UHFFFAOYSA-N
XLogP1.92
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077724) is 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3cccs3)nnc2c2c1ncn2C.
What is the InChIKey of 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is BJWZTWHXLPIJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-3-6-19-12-10(18(2)8-15-12)13-17-16-11(20(13)14(19)21)9-5-4-7-22-9/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one?
9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 314.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).