3,4,5-trioctyl-2H-tetrazole

C25H52N4 — CID 67046438

IUPAC3,4,5-trioctyl-2H-tetrazole
SMILESCCCCCCCCC1=NNN(CCCCCCCC)N1CCCCCCCC
InChIInChI=1S/C25H52N4/c1-4-7-10-13-16-19-22-25-26-27-29(24-21-18-15-12-9-6-3)28(25)23-20-17-14-11-8-5-2/h27H,4-24H2,1-3H3
InChIKeyUPOFDSGINJPHBO-UHFFFAOYSA-N
MW408.72 g/mol
LogP7.81
Rot. Bonds21

About 3,4,5-trioctyl-2H-tetrazole

3,4,5-trioctyl-2H-tetrazole (PubChem CID 67046438) has the molecular formula C25H52N4 and a molecular weight of 408.72 g/mol. Its IUPAC name is 3,4,5-trioctyl-2H-tetrazole.

Molecular Properties

Compound Name3,4,5-trioctyl-2H-tetrazole
PubChem CID67046438
Molecular FormulaC25H52N4
Molecular Weight408.72 g/mol
Exact Mass408.42
IUPAC Name3,4,5-trioctyl-2H-tetrazole
SMILESCCCCCCCCC1=NNN(CCCCCCCC)N1CCCCCCCC
InChIInChI=1S/C25H52N4/c1-4-7-10-13-16-19-22-25-26-27-29(24-21-18-15-12-9-6-3)28(25)23-20-17-14-11-8-5-2/h27H,4-24H2,1-3H3
InChIKeyUPOFDSGINJPHBO-UHFFFAOYSA-N
XLogP7.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 57.81
H-Bond Donors ≤ 51
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 3,4,5-trioctyl-2H-tetrazole?
The IUPAC name of 3,4,5-trioctyl-2H-tetrazole (CID 67046438) is 3,4,5-trioctyl-2H-tetrazole.
What is the SMILES notation for 3,4,5-trioctyl-2H-tetrazole?
The canonical SMILES for 3,4,5-trioctyl-2H-tetrazole is CCCCCCCCC1=NNN(CCCCCCCC)N1CCCCCCCC.
What is the InChIKey of 3,4,5-trioctyl-2H-tetrazole?
The InChIKey is UPOFDSGINJPHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N4/c1-4-7-10-13-16-19-22-25-26-27-29(24-21-18-15-12-9-6-3)28(25)23-20-17-14-11-8-5-2/h27H,4-24H2,1-3H3.
What are the key properties of 3,4,5-trioctyl-2H-tetrazole?
3,4,5-trioctyl-2H-tetrazole has a molecular weight of 408.72 g/mol, XLogP of 7.81, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trioctyl-2H-tetrazole is sourced from PubChem (CID 67046438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).