1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol

C5H6F3N3O — CID 57028757

IUPAC1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol
SMILESCC(O)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C5H6F3N3O/c1-3(12)11-2-9-4(10-11)5(6,7)8/h2-3,12H,1H3
InChIKeyMIPIRVHGQYGQKZ-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.81
Rot. Bonds1

About 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol

1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 57028757) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID57028757
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol
SMILESCC(O)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C5H6F3N3O/c1-3(12)11-2-9-4(10-11)5(6,7)8/h2-3,12H,1H3
InChIKeyMIPIRVHGQYGQKZ-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-Methyl-1H-1,2,4-triazol-3-yl)methanol
CID 10351670
(1-ethyl-1H-1,2,4-triazol-5-yl)methanol
CID 11412385
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
(4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665545
[1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 165997726
5-Methyl-1-(trifluoromethyl)-1,2,4-triazole
CID 150163375
(1-methyl-1H-1,2,4-triazol-5-yl)methanol
CID 11073377
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 17770305
[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 18406845
[1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 18406934
3-(pentafluoroethyl)-1H-1,2,4-triazole 1-ylmethanol
CID 23149128

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol (CID 57028757) is 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol is CC(O)n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is MIPIRVHGQYGQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-3(12)11-2-9-4(10-11)5(6,7)8/h2-3,12H,1H3.
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol?
1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 181.12 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 57028757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).