7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one

C16H18N6O — CID 66725479

IUPAC7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(C3=CC=C3)[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C16H18N6O/c1-3-4-5-9-21-14-12(17-13(18-14)11-7-6-8-11)15(23)22-10(2)19-20-16(21)22/h6-8H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyCPWXNWXJVKYZAN-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.22
Rot. Bonds5

About 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one

7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 66725479) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID66725479
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(C3=CC=C3)[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C16H18N6O/c1-3-4-5-9-21-14-12(17-13(18-14)11-7-6-8-11)15(23)22-10(2)19-20-16(21)22/h6-8H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyCPWXNWXJVKYZAN-UHFFFAOYSA-N
XLogP2.22
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25062249
3-methyl-6-[(4-methylphenyl)methyl]-9-pentyl-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[4,3-a]purin-5-one
CID 58081590
12-methyl-8-pentyl-5-pyridin-4-yl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081622
N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 87126286
7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25060445
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 146225441
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429823
3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 66725671
12-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081679
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2090922

Frequently Asked Questions

What is the IUPAC name of 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 66725479) is 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(C3=CC=C3)[nH]c2c(=O)n2c(C)nnc12.
What is the InChIKey of 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is CPWXNWXJVKYZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-3-4-5-9-21-14-12(17-13(18-14)11-7-6-8-11)15(23)22-10(2)19-20-16(21)22/h6-8H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 310.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 66725479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).