6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione

C11H14N6O2 — CID 3077763

IUPAC6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione
SMILESCCCCn1c(=O)n2c(=O)[nH]nc2c2c1ncn2C
InChIInChI=1S/C11H14N6O2/c1-3-4-5-16-8-7(15(2)6-12-8)9-13-14-10(18)17(9)11(16)19/h6H,3-5H2,1-2H3,(H,14,18)
InChIKeyPGBJSVVQIACOCY-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.13
Rot. Bonds3

About 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione

6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione (PubChem CID 3077763) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione.

Molecular Properties

Compound Name6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione
PubChem CID3077763
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione
SMILESCCCCn1c(=O)n2c(=O)[nH]nc2c2c1ncn2C
InChIInChI=1S/C11H14N6O2/c1-3-4-5-16-8-7(15(2)6-12-8)9-13-14-10(18)17(9)11(16)19/h6H,3-5H2,1-2H3,(H,14,18)
InChIKeyPGBJSVVQIACOCY-UHFFFAOYSA-N
XLogP-0.13
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-9-methyl-6-propyl-
CID 3077758
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 2,3,6,9-tetrahydro-9-methyl-6-propyl-3-thioxo-
CID 3077761
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-6,9-dipropyl-
CID 3077765
1,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492653
3,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492654
1,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 10515565
3,4-Dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
CID 10613420
1,3,7-Trimethylisoguanine
CID 21606635
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-2-ethyl-9-methyl-6-propyl-
CID 3077762
1,4-dimethyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10943966
3,7-Dimethyl-3,5,7,9,15-pentazatricyclo[7.6.0.02,6]pentadeca-1(15),2(6),4-trien-8-one
CID 10966831

Frequently Asked Questions

What is the IUPAC name of 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
The IUPAC name of 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione (CID 3077763) is 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione.
What is the SMILES notation for 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
The canonical SMILES for 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione is CCCCn1c(=O)n2c(=O)[nH]nc2c2c1ncn2C.
What is the InChIKey of 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
The InChIKey is PGBJSVVQIACOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-3-4-5-16-8-7(15(2)6-12-8)9-13-14-10(18)17(9)11(16)19/h6H,3-5H2,1-2H3,(H,14,18).
What are the key properties of 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione?
6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione has a molecular weight of 262.27 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione is sourced from PubChem (CID 3077763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).