[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol

C13H16FN3O — CID 56686716

IUPAC[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
SMILESCC(C)(C)c1c(CO)nnn1-c1ccccc1F
InChIInChI=1S/C13H16FN3O/c1-13(2,3)12-10(8-18)15-16-17(12)11-7-5-4-6-9(11)14/h4-7,18H,8H2,1-3H3
InChIKeyPQLRYWDMZODGJJ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.20
Rot. Bonds2

About [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol

[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol (PubChem CID 56686716) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
PubChem CID56686716
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol
SMILESCC(C)(C)c1c(CO)nnn1-c1ccccc1F
InChIInChI=1S/C13H16FN3O/c1-13(2,3)12-10(8-18)15-16-17(12)11-7-5-4-6-9(11)14/h4-7,18H,8H2,1-3H3
InChIKeyPQLRYWDMZODGJJ-UHFFFAOYSA-N
XLogP2.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol?
The IUPAC name of [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol (CID 56686716) is [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol?
The canonical SMILES for [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol is CC(C)(C)c1c(CO)nnn1-c1ccccc1F.
What is the InChIKey of [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol?
The InChIKey is PQLRYWDMZODGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-13(2,3)12-10(8-18)15-16-17(12)11-7-5-4-6-9(11)14/h4-7,18H,8H2,1-3H3.
What are the key properties of [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol?
[5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol has a molecular weight of 249.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-(2-fluorophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 56686716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).