[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol

C5H4F5N3O — CID 23149128

IUPAC[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol
SMILESOCn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H4F5N3O/c6-4(7,5(8,9)10)3-11-1-13(2-14)12-3/h1,14H,2H2
InChIKeyOWCKUGJIJNMERZ-UHFFFAOYSA-N
MW217.10 g/mol
LogP0.88
Rot. Bonds2

About [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol

[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol (PubChem CID 23149128) has the molecular formula C5H4F5N3O and a molecular weight of 217.10 g/mol. Its IUPAC name is [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol.

Molecular Properties

Compound Name[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol
PubChem CID23149128
Molecular FormulaC5H4F5N3O
Molecular Weight217.10 g/mol
Exact Mass217.03
IUPAC Name[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol
SMILESOCn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C5H4F5N3O/c6-4(7,5(8,9)10)3-11-1-13(2-14)12-3/h1,14H,2H2
InChIKeyOWCKUGJIJNMERZ-UHFFFAOYSA-N
XLogP0.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1,2,4-triazol-1-yl]methanol?
The IUPAC name of [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol (CID 23149128) is [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol.
What is the SMILES notation for [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol?
The canonical SMILES for [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol is OCn1cnc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol?
The InChIKey is OWCKUGJIJNMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5N3O/c6-4(7,5(8,9)10)3-11-1-13(2-14)12-3/h1,14H,2H2.
What are the key properties of [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol?
[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol has a molecular weight of 217.10 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methanol is sourced from PubChem (CID 23149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).