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

C9H12F5N3O — CID 115396445

IUPAC[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3O/c1-7(2,3)17-5(4-18)15-16-6(17)8(10,11)9(12,13)14/h18H,4H2,1-3H3
InChIKeyFHKWFPYOEHUZJS-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.18
Rot. Bonds2

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

[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396445) has the molecular formula C9H12F5N3O and a molecular weight of 273.21 g/mol. Its IUPAC name is [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396445
Molecular FormulaC9H12F5N3O
Molecular Weight273.21 g/mol
Exact Mass273.09
IUPAC Name[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3O/c1-7(2,3)17-5(4-18)15-16-6(17)8(10,11)9(12,13)14/h18H,4H2,1-3H3
InChIKeyFHKWFPYOEHUZJS-UHFFFAOYSA-N
XLogP2.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-tert-butyl-5-(2-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 113301607
[4-tert-butyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103022869
(4-tert-butyl-5-ethoxy-1,2,4-triazol-3-yl)methanol
CID 115396428
[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 106829425
[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396743
[4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazol-3-yl]methanol
CID 103167572
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396561
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[4-propan-2-yl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396232

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol (CID 115396445) is [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is FHKWFPYOEHUZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3O/c1-7(2,3)17-5(4-18)15-16-6(17)8(10,11)9(12,13)14/h18H,4H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 273.21 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).