[4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol

C7H8F5N3O — CID 115396618

IUPAC[4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5N3O/c1-2-15-4(3-16)13-14-5(15)6(8,9)7(10,11)12/h16H,2-3H2,1H3
InChIKeyOOWSQSAFKRRONN-UHFFFAOYSA-N
MW245.15 g/mol
LogP1.44
Rot. Bonds3

About [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol

[4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396618) has the molecular formula C7H8F5N3O and a molecular weight of 245.15 g/mol. Its IUPAC name is [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396618
Molecular FormulaC7H8F5N3O
Molecular Weight245.15 g/mol
Exact Mass245.06
IUPAC Name[4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCCn1c(CO)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5N3O/c1-2-15-4(3-16)13-14-5(15)6(8,9)7(10,11)12/h16H,2-3H2,1H3
InChIKeyOOWSQSAFKRRONN-UHFFFAOYSA-N
XLogP1.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 51.44
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 [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol (CID 115396618) is [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol is CCn1c(CO)nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is OOWSQSAFKRRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3O/c1-2-15-4(3-16)13-14-5(15)6(8,9)7(10,11)12/h16H,2-3H2,1H3.
What are the key properties of [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
[4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 245.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).