2-hexyl-5-methyltetrazole

C8H16N4 — CID 59153235

IUPAC2-hexyl-5-methyltetrazole
SMILESCCCCCCn1nnc(C)n1
InChIInChI=1S/C8H16N4/c1-3-4-5-6-7-12-10-8(2)9-11-12/h3-7H2,1-2H3
InChIKeyZBJMICVHYLEBSP-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.56
Rot. Bonds5

About 2-hexyl-5-methyltetrazole

2-hexyl-5-methyltetrazole (PubChem CID 59153235) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-hexyl-5-methyltetrazole.

Molecular Properties

Compound Name2-hexyl-5-methyltetrazole
PubChem CID59153235
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name2-hexyl-5-methyltetrazole
SMILESCCCCCCn1nnc(C)n1
InChIInChI=1S/C8H16N4/c1-3-4-5-6-7-12-10-8(2)9-11-12/h3-7H2,1-2H3
InChIKeyZBJMICVHYLEBSP-UHFFFAOYSA-N
XLogP1.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.56
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-hexyl-5-methyltetrazole?
The IUPAC name of 2-hexyl-5-methyltetrazole (CID 59153235) is 2-hexyl-5-methyltetrazole.
What is the SMILES notation for 2-hexyl-5-methyltetrazole?
The canonical SMILES for 2-hexyl-5-methyltetrazole is CCCCCCn1nnc(C)n1.
What is the InChIKey of 2-hexyl-5-methyltetrazole?
The InChIKey is ZBJMICVHYLEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-3-4-5-6-7-12-10-8(2)9-11-12/h3-7H2,1-2H3.
What are the key properties of 2-hexyl-5-methyltetrazole?
2-hexyl-5-methyltetrazole has a molecular weight of 168.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methyltetrazole is sourced from PubChem (CID 59153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).