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

C22H25N9O — CID 58081590

IUPAC3-methyl-6-[(4-methylphenyl)methyl]-9-pentyl-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(-n3cnnc3)n(Cc3ccc(C)cc3)c2c(=O)n2c(C)nnc12
InChIInChI=1S/C22H25N9O/c1-4-5-6-11-29-19-18(20(32)31-16(3)26-27-22(29)31)30(12-17-9-7-15(2)8-10-17)21(25-19)28-13-23-24-14-28/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyNZVNHBJERJLSOJ-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.68
Rot. Bonds7

About 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

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 (PubChem CID 58081590) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-6-[(4-methylphenyl)methyl]-9-pentyl-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID58081590
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name3-methyl-6-[(4-methylphenyl)methyl]-9-pentyl-7-(1,2,4-triazol-4-yl)-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(-n3cnnc3)n(Cc3ccc(C)cc3)c2c(=O)n2c(C)nnc12
InChIInChI=1S/C22H25N9O/c1-4-5-6-11-29-19-18(20(32)31-16(3)26-27-22(29)31)30(12-17-9-7-15(2)8-10-17)21(25-19)28-13-23-24-14-28/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyNZVNHBJERJLSOJ-UHFFFAOYSA-N
XLogP2.68
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-(cyclobutadienyl)-3-methyl-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 66725479
6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520710
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
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
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N,N-diethylacetamide
CID 1173870
N-butyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2628963
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2090922
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
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
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
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCn1c2nc(-n3cnnc3)n(Cc3ccc(C)cc3)c2c(=O)n2c(C)nnc12.
What is the InChIKey of 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?
The InChIKey is NZVNHBJERJLSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-4-5-6-11-29-19-18(20(32)31-16(3)26-27-22(29)31)30(12-17-9-7-15(2)8-10-17)21(25-19)28-13-23-24-14-28/h7-10,13-14H,4-6,11-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 431.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58081590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).