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

C14H16BrN7S — CID 141192304

IUPAC2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole
SMILESCCCCCN1c2nc(Br)[nH]c2Cn2c(-c3nccs3)nnc21
InChIInChI=1S/C14H16BrN7S/c1-2-3-4-6-21-10-9(17-13(15)18-10)8-22-11(19-20-14(21)22)12-16-5-7-23-12/h5,7H,2-4,6,8H2,1H3,(H,17,18)
InChIKeyJTSPDJZQSFOARJ-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.58
Rot. Bonds5

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

2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole (PubChem CID 141192304) has the molecular formula C14H16BrN7S and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole
PubChem CID141192304
Molecular FormulaC14H16BrN7S
Molecular Weight394.30 g/mol
Exact Mass393.04
IUPAC Name2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole
SMILESCCCCCN1c2nc(Br)[nH]c2Cn2c(-c3nccs3)nnc21
InChIInChI=1S/C14H16BrN7S/c1-2-3-4-6-21-10-9(17-13(15)18-10)8-22-11(19-20-14(21)22)12-16-5-7-23-12/h5,7H,2-4,6,8H2,1H3,(H,17,18)
InChIKeyJTSPDJZQSFOARJ-UHFFFAOYSA-N
XLogP3.58
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.58
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 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole?
The IUPAC name of 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole (CID 141192304) is 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole.
What is the SMILES notation for 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole?
The canonical SMILES for 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole is CCCCCN1c2nc(Br)[nH]c2Cn2c(-c3nccs3)nnc21.
What is the InChIKey of 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole?
The InChIKey is JTSPDJZQSFOARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN7S/c1-2-3-4-6-21-10-9(17-13(15)18-10)8-22-11(19-20-14(21)22)12-16-5-7-23-12/h5,7H,2-4,6,8H2,1H3,(H,17,18).
What are the key properties of 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole?
2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole has a molecular weight of 394.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)-1,3-thiazole is sourced from PubChem (CID 141192304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).