4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole

C18H32N6O — CID 122660034

IUPAC4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole
SMILESCC(C)(C)Cc1cn(CCOCCn2cc(CC(C)(C)C)nn2)nn1
InChIInChI=1S/C18H32N6O/c1-17(2,3)11-15-13-23(21-19-15)7-9-25-10-8-24-14-16(20-22-24)12-18(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyJHIZEVRJCNGULA-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.76
Rot. Bonds8

About 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole

4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole (PubChem CID 122660034) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole
PubChem CID122660034
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole
SMILESCC(C)(C)Cc1cn(CCOCCn2cc(CC(C)(C)C)nn2)nn1
InChIInChI=1S/C18H32N6O/c1-17(2,3)11-15-13-23(21-19-15)7-9-25-10-8-24-14-16(20-22-24)12-18(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyJHIZEVRJCNGULA-UHFFFAOYSA-N
XLogP2.76
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole (CID 122660034) is 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole is CC(C)(C)Cc1cn(CCOCCn2cc(CC(C)(C)C)nn2)nn1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole?
The InChIKey is JHIZEVRJCNGULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-17(2,3)11-15-13-23(21-19-15)7-9-25-10-8-24-14-16(20-22-24)12-18(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole?
4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole has a molecular weight of 348.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-[2-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]ethyl]triazole is sourced from PubChem (CID 122660034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).