5-(5-bromo-2-hexylphenyl)-2H-tetrazole

C13H17BrN4 — CID 167061824

IUPAC5-(5-bromo-2-hexylphenyl)-2H-tetrazole
SMILESCCCCCCc1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C13H17BrN4/c1-2-3-4-5-6-10-7-8-11(14)9-12(10)13-15-17-18-16-13/h7-9H,2-6H2,1H3,(H,15,16,17,18)
InChIKeyWWLZVVZUJXGSPL-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.75
Rot. Bonds6

About 5-(5-bromo-2-hexylphenyl)-2H-tetrazole

5-(5-bromo-2-hexylphenyl)-2H-tetrazole (PubChem CID 167061824) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-(5-bromo-2-hexylphenyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(5-bromo-2-hexylphenyl)-2H-tetrazole
PubChem CID167061824
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name5-(5-bromo-2-hexylphenyl)-2H-tetrazole
SMILESCCCCCCc1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C13H17BrN4/c1-2-3-4-5-6-10-7-8-11(14)9-12(10)13-15-17-18-16-13/h7-9H,2-6H2,1H3,(H,15,16,17,18)
InChIKeyWWLZVVZUJXGSPL-UHFFFAOYSA-N
XLogP3.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
7-bromo-2-hexyl-1-[2,3,4,5,6-pentakis(7-bromo-2-hexyl-9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308541
(1R)-1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
CID 163289289
3-bromo-4-decylbenzenethiol
CID 19016655
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
5-(2-bromo-5-methylphenyl)-2H-tetrazole
CID 166595540
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
(1R)-1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
CID 163289288
5-bromo-2-(3-fluoro-4-hexylphenyl)pyridine
CID 139662086

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hexylphenyl)-2H-tetrazole?
The IUPAC name of 5-(5-bromo-2-hexylphenyl)-2H-tetrazole (CID 167061824) is 5-(5-bromo-2-hexylphenyl)-2H-tetrazole.
What is the SMILES notation for 5-(5-bromo-2-hexylphenyl)-2H-tetrazole?
The canonical SMILES for 5-(5-bromo-2-hexylphenyl)-2H-tetrazole is CCCCCCc1ccc(Br)cc1-c1nn[nH]n1.
What is the InChIKey of 5-(5-bromo-2-hexylphenyl)-2H-tetrazole?
The InChIKey is WWLZVVZUJXGSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-2-3-4-5-6-10-7-8-11(14)9-12(10)13-15-17-18-16-13/h7-9H,2-6H2,1H3,(H,15,16,17,18).
What are the key properties of 5-(5-bromo-2-hexylphenyl)-2H-tetrazole?
5-(5-bromo-2-hexylphenyl)-2H-tetrazole has a molecular weight of 309.21 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hexylphenyl)-2H-tetrazole is sourced from PubChem (CID 167061824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).