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

C15H17N7OS — CID 25062252

IUPAC3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(-c3nccs3)[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C15H17N7OS/c1-3-4-5-7-21-12-10(14(23)22-9(2)19-20-15(21)22)17-11(18-12)13-16-6-8-24-13/h6,8H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyQZGAUACABZSYIU-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.39
Rot. Bonds5

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

3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25062252) has the molecular formula C15H17N7OS and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25062252
Molecular FormulaC15H17N7OS
Molecular Weight343.42 g/mol
Exact Mass343.12
IUPAC Name3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(-c3nccs3)[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C15H17N7OS/c1-3-4-5-7-21-12-10(14(23)22-9(2)19-20-15(21)22)17-11(18-12)13-16-6-8-24-13/h6,8H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyQZGAUACABZSYIU-UHFFFAOYSA-N
XLogP2.39
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25062252) is 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(-c3nccs3)[nH]c2c(=O)n2c(C)nnc12.
What is the InChIKey of 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is QZGAUACABZSYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7OS/c1-3-4-5-7-21-12-10(14(23)22-9(2)19-20-15(21)22)17-11(18-12)13-16-6-8-24-13/h6,8H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 343.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25062252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).