4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol

C6H8F3N3O — CID 175511986

IUPAC4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(O)C(n1cncn1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O/c1-4(13)5(6(7,8)9)12-3-10-2-11-12/h2-5,13H,1H3
InChIKeyWYAYJGYVSUYZCY-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.76
Rot. Bonds2

About 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol

4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 175511986) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID175511986
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(O)C(n1cncn1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O/c1-4(13)5(6(7,8)9)12-3-10-2-11-12/h2-5,13H,1H3
InChIKeyWYAYJGYVSUYZCY-UHFFFAOYSA-N
XLogP0.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol (CID 175511986) is 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol is CC(O)C(n1cncn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is WYAYJGYVSUYZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-4(13)5(6(7,8)9)12-3-10-2-11-12/h2-5,13H,1H3.
What are the key properties of 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol?
4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 195.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 175511986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).