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

C15H19N7S — CID 141192314

IUPAC4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole
SMILESCCCCCN1c2nc(-c3cscn3)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C15H19N7S/c1-3-4-5-6-21-14-11(7-22-10(2)19-20-15(21)22)17-13(18-14)12-8-23-9-16-12/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyGOPNCWZARHMWRT-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.12
Rot. Bonds5

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

4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole (PubChem CID 141192314) has the molecular formula C15H19N7S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole
PubChem CID141192314
Molecular FormulaC15H19N7S
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole
SMILESCCCCCN1c2nc(-c3cscn3)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C15H19N7S/c1-3-4-5-6-21-14-11(7-22-10(2)19-20-15(21)22)17-13(18-14)12-8-23-9-16-12/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyGOPNCWZARHMWRT-UHFFFAOYSA-N
XLogP3.12
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
The IUPAC name of 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole (CID 141192314) is 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
The canonical SMILES for 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole is CCCCCN1c2nc(-c3cscn3)[nH]c2Cn2c(C)nnc21.
What is the InChIKey of 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
The InChIKey is GOPNCWZARHMWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7S/c1-3-4-5-6-21-14-11(7-22-10(2)19-20-15(21)22)17-13(18-14)12-8-23-9-16-12/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole has a molecular weight of 329.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole is sourced from PubChem (CID 141192314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).