1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol

C5H6F3N3O — CID 83384919

IUPAC1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESCC(O)(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H6F3N3O/c1-4(12,5(6,7)8)3-9-2-10-11-3/h2,12H,1H3,(H,9,10,11)
InChIKeyYUKPJOCGVLBOME-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.57
Rot. Bonds1

About 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol

1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol (PubChem CID 83384919) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol
PubChem CID83384919
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESCC(O)(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H6F3N3O/c1-4(12,5(6,7)8)3-9-2-10-11-3/h2,12H,1H3,(H,9,10,11)
InChIKeyYUKPJOCGVLBOME-UHFFFAOYSA-N
XLogP0.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol (CID 83384919) is 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol is CC(O)(c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The InChIKey is YUKPJOCGVLBOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c1-4(12,5(6,7)8)3-9-2-10-11-3/h2,12H,1H3,(H,9,10,11).
What are the key properties of 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol?
1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol has a molecular weight of 181.12 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1H-1,2,4-triazol-5-yl)propan-2-ol is sourced from PubChem (CID 83384919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).