9-tetradecyl-6-(1,2,4-triazol-1-yl)purine

C21H33N7 — CID 118709416

IUPAC9-tetradecyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C21H33N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-18-25-19-20(27)23-16-24-21(19)28-17-22-15-26-28/h15-18H,2-14H2,1H3
InChIKeyAPPLIGFLDQYASV-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.11
Rot. Bonds14

About 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine

9-tetradecyl-6-(1,2,4-triazol-1-yl)purine (PubChem CID 118709416) has the molecular formula C21H33N7 and a molecular weight of 383.54 g/mol. Its IUPAC name is 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine.

Molecular Properties

Compound Name9-tetradecyl-6-(1,2,4-triazol-1-yl)purine
PubChem CID118709416
Molecular FormulaC21H33N7
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC Name9-tetradecyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C21H33N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-18-25-19-20(27)23-16-24-21(19)28-17-22-15-26-28/h15-18H,2-14H2,1H3
InChIKeyAPPLIGFLDQYASV-UHFFFAOYSA-N
XLogP5.11
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-decyl-6-pyrazol-1-ylpurine
CID 118709433
9-nonylpurin-6-amine
CID 3816519
9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine
CID 10105826
9-(10-bromodecyl)purin-6-amine
CID 10831944
N-benzyl-9-heptylpurin-6-amine
CID 71371736
4-(6-pyrrol-1-ylpurin-9-yl)butan-1-amine chloride
CID 53232581
9-butyl-N-cyclopropylpurin-6-amine
CID 10799535
9-[2-(pentylamino)ethyl]purin-6-amine
CID 154003218
N-hexyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167520
6-(4-ethylpiperazin-1-yl)-9-propylpurine
CID 155561410
5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine
CID 160952697
9-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexyl]-N-pentadecylpurin-6-amine
CID 132574870

Frequently Asked Questions

What is the IUPAC name of 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine?
The IUPAC name of 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine (CID 118709416) is 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine.
What is the SMILES notation for 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine?
The canonical SMILES for 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine is CCCCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21.
What is the InChIKey of 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine?
The InChIKey is APPLIGFLDQYASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-18-25-19-20(27)23-16-24-21(19)28-17-22-15-26-28/h15-18H,2-14H2,1H3.
What are the key properties of 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine?
9-tetradecyl-6-(1,2,4-triazol-1-yl)purine has a molecular weight of 383.54 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tetradecyl-6-(1,2,4-triazol-1-yl)purine is sourced from PubChem (CID 118709416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).