5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole

C11H18F3N3 — CID 142797788

IUPAC5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCC(CC)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C11H18F3N3/c1-3-5-6-7-8(4-2)9-15-10(17-16-9)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyKPJMFYNBRFUVPJ-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.90
Rot. Bonds6

About 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole

5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 142797788) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID142797788
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCC(CC)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C11H18F3N3/c1-3-5-6-7-8(4-2)9-15-10(17-16-9)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyKPJMFYNBRFUVPJ-UHFFFAOYSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 142797788) is 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole is CCCCCC(CC)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is KPJMFYNBRFUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-3-5-6-7-8(4-2)9-15-10(17-16-9)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 249.28 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-3-yl-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 142797788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).