4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole

C19H37N3O3 — CID 58313374

IUPAC4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole
SMILESCC(C)CCCCCc1cn(CCOCCOCCOC(C)C)nn1
InChIInChI=1S/C19H37N3O3/c1-17(2)8-6-5-7-9-19-16-22(21-20-19)10-11-23-12-13-24-14-15-25-18(3)4/h16-18H,5-15H2,1-4H3
InChIKeyWYVAQSYKBQESSG-UHFFFAOYSA-N
MW355.52 g/mol
LogP3.50
Rot. Bonds16

About 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole

4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole (PubChem CID 58313374) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole.

Molecular Properties

Compound Name4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole
PubChem CID58313374
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Name4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole
SMILESCC(C)CCCCCc1cn(CCOCCOCCOC(C)C)nn1
InChIInChI=1S/C19H37N3O3/c1-17(2)8-6-5-7-9-19-16-22(21-20-19)10-11-23-12-13-24-14-15-25-18(3)4/h16-18H,5-15H2,1-4H3
InChIKeyWYVAQSYKBQESSG-UHFFFAOYSA-N
XLogP3.50
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole?
The IUPAC name of 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole (CID 58313374) is 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole.
What is the SMILES notation for 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole?
The canonical SMILES for 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole is CC(C)CCCCCc1cn(CCOCCOCCOC(C)C)nn1.
What is the InChIKey of 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole?
The InChIKey is WYVAQSYKBQESSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O3/c1-17(2)8-6-5-7-9-19-16-22(21-20-19)10-11-23-12-13-24-14-15-25-18(3)4/h16-18H,5-15H2,1-4H3.
What are the key properties of 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole?
4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole has a molecular weight of 355.52 g/mol, XLogP of 3.50, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylheptyl)-1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethyl]triazole is sourced from PubChem (CID 58313374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).