3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole

C7H8F5N3 — CID 61337314

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H8F5N3/c1-2-3-4-13-5(15-14-4)6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyYJSASBJKCMQFRF-UHFFFAOYSA-N
MW229.15 g/mol
LogP2.41
Rot. Bonds3

About 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole

3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole (PubChem CID 61337314) has the molecular formula C7H8F5N3 and a molecular weight of 229.15 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole
PubChem CID61337314
Molecular FormulaC7H8F5N3
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H8F5N3/c1-2-3-4-13-5(15-14-4)6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyYJSASBJKCMQFRF-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole (CID 61337314) is 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole is CCCc1nc(C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole?
The InChIKey is YJSASBJKCMQFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3/c1-2-3-4-13-5(15-14-4)6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,14,15).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole?
3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole has a molecular weight of 229.15 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 61337314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).