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

C13H21N7 — CID 141192298

IUPAC2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine
SMILESCCCCCN1c2nc[nH]c2Cn2c(CCN)nnc21
InChIInChI=1S/C13H21N7/c1-2-3-4-7-19-12-10(15-9-16-12)8-20-11(5-6-14)17-18-13(19)20/h9H,2-8,14H2,1H3,(H,15,16)
InChIKeyFRWJYCSINAFFCX-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.19
Rot. Bonds6

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

2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine (PubChem CID 141192298) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine.

Molecular Properties

Compound Name2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine
PubChem CID141192298
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine
SMILESCCCCCN1c2nc[nH]c2Cn2c(CCN)nnc21
InChIInChI=1S/C13H21N7/c1-2-3-4-7-19-12-10(15-9-16-12)8-20-11(5-6-14)17-18-13(19)20/h9H,2-8,14H2,1H3,(H,15,16)
InChIKeyFRWJYCSINAFFCX-UHFFFAOYSA-N
XLogP1.19
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Butyl-8-methyl-3H-[1,2,4]triazolo[5,1-i]purine
CID 135512719
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-3-methyl-6-propyl-
CID 135702818
1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70721798
N~6~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~6~-methyl-9H-purine-2,6-diamine
CID 72931500
(1S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 164632025
6-Pentyl-8-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[3,4-i]purin-5-one
CID 135846125
4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135984692
6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135984711
4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
CID 136598473
9-Pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192267
7-Bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192271
7-Bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192277

Frequently Asked Questions

What is the IUPAC name of 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine?
The IUPAC name of 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine (CID 141192298) is 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine.
What is the SMILES notation for 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine?
The canonical SMILES for 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine is CCCCCN1c2nc[nH]c2Cn2c(CCN)nnc21.
What is the InChIKey of 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine?
The InChIKey is FRWJYCSINAFFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-2-3-4-7-19-12-10(15-9-16-12)8-20-11(5-6-14)17-18-13(19)20/h9H,2-8,14H2,1H3,(H,15,16).
What are the key properties of 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine?
2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine has a molecular weight of 275.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)ethanamine is sourced from PubChem (CID 141192298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).