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

C4H2F5N3 — CID 23149177

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)c1ncn[nH]1
InChIInChI=1S/C4H2F5N3/c5-3(6,4(7,8)9)2-10-1-11-12-2/h1H,(H,10,11,12)
InChIKeyLFTMGYMJRPCARD-UHFFFAOYSA-N
MW187.07 g/mol
LogP1.46
Rot. Bonds1

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

5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole (PubChem CID 23149177) has the molecular formula C4H2F5N3 and a molecular weight of 187.07 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole
PubChem CID23149177
Molecular FormulaC4H2F5N3
Molecular Weight187.07 g/mol
Exact Mass187.02
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)c1ncn[nH]1
InChIInChI=1S/C4H2F5N3/c5-3(6,4(7,8)9)2-10-1-11-12-2/h1H,(H,10,11,12)
InChIKeyLFTMGYMJRPCARD-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.07
LogP ≤ 51.46
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 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole (CID 23149177) is 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole is FC(F)(F)C(F)(F)c1ncn[nH]1.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole?
The InChIKey is LFTMGYMJRPCARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F5N3/c5-3(6,4(7,8)9)2-10-1-11-12-2/h1H,(H,10,11,12).
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole?
5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole has a molecular weight of 187.07 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 23149177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).