4,5-ditert-butyl-1-hexyltriazole

C16H31N3 — CID 69387197

IUPAC4,5-ditert-butyl-1-hexyltriazole
SMILESCCCCCCn1nnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C16H31N3/c1-8-9-10-11-12-19-14(16(5,6)7)13(17-18-19)15(2,3)4/h8-12H2,1-7H3
InChIKeyOBAAOEPJUZXVEN-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.45
Rot. Bonds5

About 4,5-ditert-butyl-1-hexyltriazole

4,5-ditert-butyl-1-hexyltriazole (PubChem CID 69387197) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-hexyltriazole.

Molecular Properties

Compound Name4,5-ditert-butyl-1-hexyltriazole
PubChem CID69387197
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name4,5-ditert-butyl-1-hexyltriazole
SMILESCCCCCCn1nnc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C16H31N3/c1-8-9-10-11-12-19-14(16(5,6)7)13(17-18-19)15(2,3)4/h8-12H2,1-7H3
InChIKeyOBAAOEPJUZXVEN-UHFFFAOYSA-N
XLogP4.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.45
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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Related Compounds

4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804473
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-hexyl-4-nitrotriazole
CID 69385851
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
CID 98824395
1-butyl-5-tert-butyltriazole-4-carbonitrile
CID 69383379
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole
CID 69383681
1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
CID 87804159
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-hexyltriazole?
The IUPAC name of 4,5-ditert-butyl-1-hexyltriazole (CID 69387197) is 4,5-ditert-butyl-1-hexyltriazole.
What is the SMILES notation for 4,5-ditert-butyl-1-hexyltriazole?
The canonical SMILES for 4,5-ditert-butyl-1-hexyltriazole is CCCCCCn1nnc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1-hexyltriazole?
The InChIKey is OBAAOEPJUZXVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-8-9-10-11-12-19-14(16(5,6)7)13(17-18-19)15(2,3)4/h8-12H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-1-hexyltriazole?
4,5-ditert-butyl-1-hexyltriazole has a molecular weight of 265.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-hexyltriazole is sourced from PubChem (CID 69387197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).