5-tert-butyl-1-hexyl-4-methyltriazole

C13H25N3 — CID 69388356

IUPAC5-tert-butyl-1-hexyl-4-methyltriazole
SMILESCCCCCCn1nnc(C)c1C(C)(C)C
InChIInChI=1S/C13H25N3/c1-6-7-8-9-10-16-12(13(3,4)5)11(2)14-15-16/h6-10H2,1-5H3
InChIKeyBPUGETVPBPVNRD-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.46
Rot. Bonds5

About 5-tert-butyl-1-hexyl-4-methyltriazole

5-tert-butyl-1-hexyl-4-methyltriazole (PubChem CID 69388356) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 5-tert-butyl-1-hexyl-4-methyltriazole.

Molecular Properties

Compound Name5-tert-butyl-1-hexyl-4-methyltriazole
PubChem CID69388356
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name5-tert-butyl-1-hexyl-4-methyltriazole
SMILESCCCCCCn1nnc(C)c1C(C)(C)C
InChIInChI=1S/C13H25N3/c1-6-7-8-9-10-16-12(13(3,4)5)11(2)14-15-16/h6-10H2,1-5H3
InChIKeyBPUGETVPBPVNRD-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.46
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-tert-butyl-1-hexyl-4-methyltriazole?
The IUPAC name of 5-tert-butyl-1-hexyl-4-methyltriazole (CID 69388356) is 5-tert-butyl-1-hexyl-4-methyltriazole.
What is the SMILES notation for 5-tert-butyl-1-hexyl-4-methyltriazole?
The canonical SMILES for 5-tert-butyl-1-hexyl-4-methyltriazole is CCCCCCn1nnc(C)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-hexyl-4-methyltriazole?
The InChIKey is BPUGETVPBPVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-6-7-8-9-10-16-12(13(3,4)5)11(2)14-15-16/h6-10H2,1-5H3.
What are the key properties of 5-tert-butyl-1-hexyl-4-methyltriazole?
5-tert-butyl-1-hexyl-4-methyltriazole has a molecular weight of 223.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-hexyl-4-methyltriazole is sourced from PubChem (CID 69388356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).