5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole

C9H14F3N3O — CID 103208740

IUPAC5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESCCCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H14F3N3O/c1-2-3-7-13-8(15-14-7)4-5-16-6-9(10,11)12/h2-6H2,1H3,(H,13,14,15)
InChIKeyVZEIJMCHWYICKN-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.88
Rot. Bonds6

About 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole

5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 103208740) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
PubChem CID103208740
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESCCCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H14F3N3O/c1-2-3-7-13-8(15-14-7)4-5-16-6-9(10,11)12/h2-6H2,1H3,(H,13,14,15)
InChIKeyVZEIJMCHWYICKN-UHFFFAOYSA-N
XLogP1.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (CID 103208740) is 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is CCCc1nc(CCOCC(F)(F)F)n[nH]1.
What is the InChIKey of 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is VZEIJMCHWYICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-3-7-13-8(15-14-7)4-5-16-6-9(10,11)12/h2-6H2,1H3,(H,13,14,15).
What are the key properties of 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 237.22 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 103208740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).