5-bromo-1-hexyl-4-(trifluoromethyl)triazole

C9H13BrF3N3 — CID 69386342

IUPAC5-bromo-1-hexyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C9H13BrF3N3/c1-2-3-4-5-6-16-8(10)7(14-15-16)9(11,12)13/h2-6H2,1H3
InChIKeyPAFXMRFEPXYCOU-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.64
Rot. Bonds5

About 5-bromo-1-hexyl-4-(trifluoromethyl)triazole

5-bromo-1-hexyl-4-(trifluoromethyl)triazole (PubChem CID 69386342) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is 5-bromo-1-hexyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-bromo-1-hexyl-4-(trifluoromethyl)triazole
PubChem CID69386342
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC Name5-bromo-1-hexyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C9H13BrF3N3/c1-2-3-4-5-6-16-8(10)7(14-15-16)9(11,12)13/h2-6H2,1H3
InChIKeyPAFXMRFEPXYCOU-UHFFFAOYSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.64
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

5-Bromo-1-methyl-4-(trifluoromethyl)triazole
CID 14489359
4-Fluoro-1-hexyl-5-(trifluoromethyl)triazole
CID 69382026
1-Hexyl-5-methyl-4-(trifluoromethyl)triazole
CID 69382456
5-Bromo-1-butyl-4-(trifluoromethyl)triazole
CID 69382953
4-Bromo-1-butyl-5-(trifluoromethyl)triazole
CID 69382979
5-Bromo-1-propyl-4-(trifluoromethyl)triazole
CID 69383135
5-Bromo-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69385210
1-Hexyl-4-methyl-5-(trifluoromethyl)triazole
CID 69385333
4-Bromo-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69385876
5-Fluoro-1-hexyl-4-(trifluoromethyl)triazole
CID 69386111
4-Bromo-1-propyl-5-(trifluoromethyl)triazole
CID 69386697
4-Bromo-1-hexyl-5-(trifluoromethyl)triazole
CID 69386950

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hexyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-bromo-1-hexyl-4-(trifluoromethyl)triazole (CID 69386342) is 5-bromo-1-hexyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-bromo-1-hexyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-bromo-1-hexyl-4-(trifluoromethyl)triazole is CCCCCCn1nnc(C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-1-hexyl-4-(trifluoromethyl)triazole?
The InChIKey is PAFXMRFEPXYCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-2-3-4-5-6-16-8(10)7(14-15-16)9(11,12)13/h2-6H2,1H3.
What are the key properties of 5-bromo-1-hexyl-4-(trifluoromethyl)triazole?
5-bromo-1-hexyl-4-(trifluoromethyl)triazole has a molecular weight of 300.12 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hexyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69386342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).