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

C15H19N7S — CID 141192306

IUPAC2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole
SMILESCCCCCN1c2nc(-c3nccs3)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C15H19N7S/c1-3-4-5-7-21-13-11(9-22-10(2)19-20-15(21)22)17-12(18-13)14-16-6-8-23-14/h6,8H,3-5,7,9H2,1-2H3,(H,17,18)
InChIKeyGVYQEBHMMZTIJP-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.12
Rot. Bonds5

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

2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole (PubChem CID 141192306) has the molecular formula C15H19N7S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole
PubChem CID141192306
Molecular FormulaC15H19N7S
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole
SMILESCCCCCN1c2nc(-c3nccs3)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C15H19N7S/c1-3-4-5-7-21-13-11(9-22-10(2)19-20-15(21)22)17-12(18-13)14-16-6-8-23-14/h6,8H,3-5,7,9H2,1-2H3,(H,17,18)
InChIKeyGVYQEBHMMZTIJP-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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Related Compounds

US8927738, 5,8-Dimethyl-2-[2-(2-thiazol-2-yl-1H-imidazol-4-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 67258417
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiazol-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 67257996
US8927738, 5,8-Dimethyl-2-[2-(2-thiazol-5-yl-1H-imidazol-4-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 71059790
2-[[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole
CID 97471190
2-[(1S)-1-[2-(2-butyl-1H-imidazol-5-yl)imidazol-1-yl]ethyl]-1,3-thiazole
CID 95209830
2-[4-[(2S)-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,3-thiazole
CID 164634370
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)methanamine
CID 154753611
6-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 53586945
2'-butyl-1-[1-(1,3-thiazol-2-yl)ethyl]-1H,1'H-2,4'-biimidazole
CID 56752146
N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 56802844
7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25062250
3-methyl-9-pentyl-7-(1,3-thiazol-2-yl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
The IUPAC name of 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole (CID 141192306) is 2-(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 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
The canonical SMILES for 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole is CCCCCN1c2nc(-c3nccs3)[nH]c2Cn2c(C)nnc21.
What is the InChIKey of 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
The InChIKey is GVYQEBHMMZTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7S/c1-3-4-5-7-21-13-11(9-22-10(2)19-20-15(21)22)17-12(18-13)14-16-6-8-23-14/h6,8H,3-5,7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-7-yl)-1,3-thiazole?
2-(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 2-(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 141192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).