2-tert-butyl-5-hexyltetrazole

C11H22N4 — CID 69031401

IUPAC2-tert-butyl-5-hexyltetrazole
SMILESCCCCCCc1nnn(C(C)(C)C)n1
InChIInChI=1S/C11H22N4/c1-5-6-7-8-9-10-12-14-15(13-10)11(2,3)4/h5-9H2,1-4H3
InChIKeyXBFCHKOEJXJCPR-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.55
Rot. Bonds5

About 2-tert-butyl-5-hexyltetrazole

2-tert-butyl-5-hexyltetrazole (PubChem CID 69031401) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-tert-butyl-5-hexyltetrazole.

Molecular Properties

Compound Name2-tert-butyl-5-hexyltetrazole
PubChem CID69031401
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name2-tert-butyl-5-hexyltetrazole
SMILESCCCCCCc1nnn(C(C)(C)C)n1
InChIInChI=1S/C11H22N4/c1-5-6-7-8-9-10-12-14-15(13-10)11(2,3)4/h5-9H2,1-4H3
InChIKeyXBFCHKOEJXJCPR-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-tert-butyl-5-hexyltetrazole?
The IUPAC name of 2-tert-butyl-5-hexyltetrazole (CID 69031401) is 2-tert-butyl-5-hexyltetrazole.
What is the SMILES notation for 2-tert-butyl-5-hexyltetrazole?
The canonical SMILES for 2-tert-butyl-5-hexyltetrazole is CCCCCCc1nnn(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-5-hexyltetrazole?
The InChIKey is XBFCHKOEJXJCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-5-6-7-8-9-10-12-14-15(13-10)11(2,3)4/h5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-5-hexyltetrazole?
2-tert-butyl-5-hexyltetrazole has a molecular weight of 210.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hexyltetrazole is sourced from PubChem (CID 69031401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).