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

C12H19N7 — CID 141192285

IUPAC(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine
SMILESCCCCCN1c2nc[nH]c2Cn2c(CN)nnc21
InChIInChI=1S/C12H19N7/c1-2-3-4-5-18-11-9(14-8-15-11)7-19-10(6-13)16-17-12(18)19/h8H,2-7,13H2,1H3,(H,14,15)
InChIKeyXCMCAJLZUPWMMD-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.15
Rot. Bonds5

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

(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine (PubChem CID 141192285) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine.

Molecular Properties

Compound Name(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine
PubChem CID141192285
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine
SMILESCCCCCN1c2nc[nH]c2Cn2c(CN)nnc21
InChIInChI=1S/C12H19N7/c1-2-3-4-5-18-11-9(14-8-15-11)7-19-10(6-13)16-17-12(18)19/h8H,2-7,13H2,1H3,(H,14,15)
InChIKeyXCMCAJLZUPWMMD-UHFFFAOYSA-N
XLogP1.15
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.15
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 (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine?
The IUPAC name of (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine (CID 141192285) is (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine.
What is the SMILES notation for (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine?
The canonical SMILES for (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine is CCCCCN1c2nc[nH]c2Cn2c(CN)nnc21.
What is the InChIKey of (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine?
The InChIKey is XCMCAJLZUPWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-2-3-4-5-18-11-9(14-8-15-11)7-19-10(6-13)16-17-12(18)19/h8H,2-7,13H2,1H3,(H,14,15).
What are the key properties of (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine?
(9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine has a molecular weight of 261.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purin-3-yl)methanamine is sourced from PubChem (CID 141192285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).