5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole

C17H33N3 — CID 69383681

IUPAC5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole
SMILESCCCCCCn1nnc(CC(C)(C)C)c1CCCC
InChIInChI=1S/C17H33N3/c1-6-8-10-11-13-20-16(12-9-7-2)15(18-19-20)14-17(3,4)5/h6-14H2,1-5H3
InChIKeyPJWCYIKSNZLHSL-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.79
Rot. Bonds9

About 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole

5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole (PubChem CID 69383681) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole.

Molecular Properties

Compound Name5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole
PubChem CID69383681
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole
SMILESCCCCCCn1nnc(CC(C)(C)C)c1CCCC
InChIInChI=1S/C17H33N3/c1-6-8-10-11-13-20-16(12-9-7-2)15(18-19-20)14-17(3,4)5/h6-14H2,1-5H3
InChIKeyPJWCYIKSNZLHSL-UHFFFAOYSA-N
XLogP4.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole?
The IUPAC name of 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole (CID 69383681) is 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole.
What is the SMILES notation for 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole?
The canonical SMILES for 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole is CCCCCCn1nnc(CC(C)(C)C)c1CCCC.
What is the InChIKey of 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole?
The InChIKey is PJWCYIKSNZLHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-6-8-10-11-13-20-16(12-9-7-2)15(18-19-20)14-17(3,4)5/h6-14H2,1-5H3.
What are the key properties of 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole?
5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole has a molecular weight of 279.47 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole is sourced from PubChem (CID 69383681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).