1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole

C66H117N9 — CID 158618155

IUPAC1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole
SMILESCC(C)(C)C#CCCCCCCCCCCn1cc(CC(C)(C)C)nn1.CC(C)(C)C#CCCCCCCCCCn1cc(CC(C)(C)C)nn1.CC(C)(C)C#CCCCCCCCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C23H41N3.C22H39N3.C21H37N3/c1-22(2,3)17-15-13-11-9-7-8-10-12-14-16-18-26-20-21(24-25-26)19-23(4,5)6;1-21(2,3)16-14-12-10-8-7-9-11-13-15-17-25-19-20(23-24-25)18-22(4,5)6;1-20(2,3)15-13-11-9-7-8-10-12-14-16-24-18-19(22-23-24)17-21(4,5)6/h20H,7-14,16,18-19H2,1-6H3;19H,7-13,15,17-18H2,1-6H3;18H,7-12,14,16-17H2,1-6H3
InChIKeyHXQOPRBRFUSJTF-UHFFFAOYSA-N
MW1036.72 g/mol
LogP18.11
Rot. Bonds30

About 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole

1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole (PubChem CID 158618155) has the molecular formula C66H117N9 and a molecular weight of 1036.72 g/mol. Its IUPAC name is 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole.

Molecular Properties

Compound Name1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole
PubChem CID158618155
Molecular FormulaC66H117N9
Molecular Weight1036.72 g/mol
Exact Mass1035.94
IUPAC Name1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole
SMILESCC(C)(C)C#CCCCCCCCCCCn1cc(CC(C)(C)C)nn1.CC(C)(C)C#CCCCCCCCCCn1cc(CC(C)(C)C)nn1.CC(C)(C)C#CCCCCCCCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C23H41N3.C22H39N3.C21H37N3/c1-22(2,3)17-15-13-11-9-7-8-10-12-14-16-18-26-20-21(24-25-26)19-23(4,5)6;1-21(2,3)16-14-12-10-8-7-9-11-13-15-17-25-19-20(23-24-25)18-22(4,5)6;1-20(2,3)15-13-11-9-7-8-10-12-14-16-24-18-19(22-23-24)17-21(4,5)6/h20H,7-14,16,18-19H2,1-6H3;19H,7-13,15,17-18H2,1-6H3;18H,7-12,14,16-17H2,1-6H3
InChIKeyHXQOPRBRFUSJTF-UHFFFAOYSA-N
XLogP18.11
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.72
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole with MolForge

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Related Compounds

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CID 157335389
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724
4-(2,2-dimethylpropyl)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole
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1-tert-butyl-4-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl]piperazine;1-tert-butyl-4-[6-[4-(2,2-dimethylpropyl)triazol-1-yl]hexyl]piperazine;1-tert-butyl-4-[[1-(2,2,5,5-tetramethylhex-3-ynyl)triazol-4-yl]methyl]piperazine;2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;4-(3,3-dimethylbutyl)-1-(6,6-dimethylheptyl)triazole;4-(2,2-dimethylpropyl)-1-(2,2,5,5-tetramethylhex-3-ynyl)triazole;methane
CID 160957397
2-amino-2-[(1-hexadecyltriazol-4-yl)methyl]propane-1,3-diol
CID 122701112
[1-hydroxy-2-(hydroxymethyl)-3-(1-octadecyltriazol-4-yl)propan-2-yl]azanium chloride
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Frequently Asked Questions

What is the IUPAC name of 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole?
The IUPAC name of 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole (CID 158618155) is 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole.
What is the SMILES notation for 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole?
The canonical SMILES for 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole is CC(C)(C)C#CCCCCCCCCCCn1cc(CC(C)(C)C)nn1.CC(C)(C)C#CCCCCCCCCCn1cc(CC(C)(C)C)nn1.CC(C)(C)C#CCCCCCCCCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole?
The InChIKey is HXQOPRBRFUSJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3.C22H39N3.C21H37N3/c1-22(2,3)17-15-13-11-9-7-8-10-12-14-16-18-26-20-21(24-25-26)19-23(4,5)6;1-21(2,3)16-14-12-10-8-7-9-11-13-15-17-25-19-20(23-24-25)18-22(4,5)6;1-20(2,3)15-13-11-9-7-8-10-12-14-16-24-18-19(22-23-24)17-21(4,5)6/h20H,7-14,16,18-19H2,1-6H3;19H,7-13,15,17-18H2,1-6H3;18H,7-12,14,16-17H2,1-6H3.
What are the key properties of 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole?
1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole has a molecular weight of 1036.72 g/mol, XLogP of 18.11, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11,11-dimethyldodec-9-ynyl)-4-(2,2-dimethylpropyl)triazole;4-(2,2-dimethylpropyl)-1-(13,13-dimethyltetradec-11-ynyl)triazole;4-(2,2-dimethylpropyl)-1-(12,12-dimethyltridec-10-ynyl)triazole is sourced from PubChem (CID 158618155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).