2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol

C5H6F3N3O — CID 130599064

IUPAC2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(C(O)C(F)(F)F)nn1
InChIInChI=1S/C5H6F3N3O/c1-11-2-3(9-10-11)4(12)5(6,7)8/h2,4,12H,1H3
InChIKeyIGTIYKQPKYDTEW-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.41
Rot. Bonds1

About 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol

2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol (PubChem CID 130599064) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol
PubChem CID130599064
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol
SMILESCn1cc(C(O)C(F)(F)F)nn1
InChIInChI=1S/C5H6F3N3O/c1-11-2-3(9-10-11)4(12)5(6,7)8/h2,4,12H,1H3
InChIKeyIGTIYKQPKYDTEW-UHFFFAOYSA-N
XLogP0.41
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol (CID 130599064) is 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol is Cn1cc(C(O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol?
The InChIKey is IGTIYKQPKYDTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-11-2-3(9-10-11)4(12)5(6,7)8/h2,4,12H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol?
2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol has a molecular weight of 181.12 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 130599064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).