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

C16H16N6O — CID 3077723

IUPAC9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccccc3)nnc2c2c1ncn2C
InChIInChI=1S/C16H16N6O/c1-3-9-21-14-12(20(2)10-17-14)15-19-18-13(22(15)16(21)23)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyBDTCBQIXVHPMKM-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.85
Rot. Bonds3

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

9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077723) has the molecular formula C16H16N6O and a molecular weight of 308.34 g/mol. Its IUPAC name is 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077723
Molecular FormulaC16H16N6O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(-c3ccccc3)nnc2c2c1ncn2C
InChIInChI=1S/C16H16N6O/c1-3-9-21-14-12(20(2)10-17-14)15-19-18-13(22(15)16(21)23)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyBDTCBQIXVHPMKM-UHFFFAOYSA-N
XLogP1.85
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077723) is 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(-c3ccccc3)nnc2c2c1ncn2C.
What is the InChIKey of 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is BDTCBQIXVHPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-3-9-21-14-12(20(2)10-17-14)15-19-18-13(22(15)16(21)23)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 308.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).