4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole

C14H27N3O2 — CID 158140724

IUPAC4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
SMILESCCCOCCOCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C14H27N3O2/c1-5-7-18-9-10-19-8-6-17-12-13(15-16-17)11-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyFTXDAVIIHPGQHB-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.31
Rot. Bonds9

About 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole

4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole (PubChem CID 158140724) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
PubChem CID158140724
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
SMILESCCCOCCOCCn1cc(CC(C)(C)C)nn1
InChIInChI=1S/C14H27N3O2/c1-5-7-18-9-10-19-8-6-17-12-13(15-16-17)11-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyFTXDAVIIHPGQHB-UHFFFAOYSA-N
XLogP2.31
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propoxyethoxy)ethyl]triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole (CID 158140724) is 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole is CCCOCCOCCn1cc(CC(C)(C)C)nn1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole?
The InChIKey is FTXDAVIIHPGQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-7-18-9-10-19-8-6-17-12-13(15-16-17)11-14(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole?
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole has a molecular weight of 269.39 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole is sourced from PubChem (CID 158140724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).