[3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol

C5H6F3N3O — CID 79601230

IUPAC[3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol
SMILESOCc1nc(CC(F)(F)F)n[nH]1
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)1-3-9-4(2-12)11-10-3/h12H,1-2H2,(H,9,10,11)
InChIKeyVBPZZHIGKFEWMY-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.40
Rot. Bonds2

About [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol

[3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol (PubChem CID 79601230) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol
PubChem CID79601230
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name[3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol
SMILESOCc1nc(CC(F)(F)F)n[nH]1
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)1-3-9-4(2-12)11-10-3/h12H,1-2H2,(H,9,10,11)
InChIKeyVBPZZHIGKFEWMY-UHFFFAOYSA-N
XLogP0.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol (CID 79601230) is [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol is OCc1nc(CC(F)(F)F)n[nH]1.
What is the InChIKey of [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol?
The InChIKey is VBPZZHIGKFEWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c6-5(7,8)1-3-9-4(2-12)11-10-3/h12H,1-2H2,(H,9,10,11).
What are the key properties of [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol?
[3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol has a molecular weight of 181.12 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 79601230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).