1-octan-3-ylbenzotriazole;hydrobromide

C14H22BrN3 — CID 174928412

IUPAC1-octan-3-ylbenzotriazole;hydrobromide
SMILESBr.CCCCCC(CC)n1nnc2ccccc21
InChIInChI=1S/C14H21N3.BrH/c1-3-5-6-9-12(4-2)17-14-11-8-7-10-13(14)15-16-17;/h7-8,10-12H,3-6,9H2,1-2H3;1H
InChIKeyHJJASAAGTWBYPJ-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.54
Rot. Bonds6

About 1-octan-3-ylbenzotriazole;hydrobromide

1-octan-3-ylbenzotriazole;hydrobromide (PubChem CID 174928412) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-octan-3-ylbenzotriazole;hydrobromide.

Molecular Properties

Compound Name1-octan-3-ylbenzotriazole;hydrobromide
PubChem CID174928412
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name1-octan-3-ylbenzotriazole;hydrobromide
SMILESBr.CCCCCC(CC)n1nnc2ccccc21
InChIInChI=1S/C14H21N3.BrH/c1-3-5-6-9-12(4-2)17-14-11-8-7-10-13(14)15-16-17;/h7-8,10-12H,3-6,9H2,1-2H3;1H
InChIKeyHJJASAAGTWBYPJ-UHFFFAOYSA-N
XLogP4.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.54
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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Related Compounds

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CID 169096001
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1-octan-3-ylbenzimidazole
CID 57027329
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
CID 3709134
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
CID 4610097
1-tridecylbenzotriazole
CID 21059042
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822
2-decan-5-ylbenzotriazole
CID 10264563
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749

Frequently Asked Questions

What is the IUPAC name of 1-octan-3-ylbenzotriazole;hydrobromide?
The IUPAC name of 1-octan-3-ylbenzotriazole;hydrobromide (CID 174928412) is 1-octan-3-ylbenzotriazole;hydrobromide.
What is the SMILES notation for 1-octan-3-ylbenzotriazole;hydrobromide?
The canonical SMILES for 1-octan-3-ylbenzotriazole;hydrobromide is Br.CCCCCC(CC)n1nnc2ccccc21.
What is the InChIKey of 1-octan-3-ylbenzotriazole;hydrobromide?
The InChIKey is HJJASAAGTWBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.BrH/c1-3-5-6-9-12(4-2)17-14-11-8-7-10-13(14)15-16-17;/h7-8,10-12H,3-6,9H2,1-2H3;1H.
What are the key properties of 1-octan-3-ylbenzotriazole;hydrobromide?
1-octan-3-ylbenzotriazole;hydrobromide has a molecular weight of 312.25 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-3-ylbenzotriazole;hydrobromide is sourced from PubChem (CID 174928412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).