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

C6H8F3N3O — CID 170769916

IUPAC4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol
SMILESOCCC(n1nccn1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O/c7-6(8,9)5(1-4-13)12-10-2-3-11-12/h2-3,5,13H,1,4H2
InChIKeyBHSICMJAMAXZGX-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.76
Rot. Bonds3

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

4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol (PubChem CID 170769916) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol
PubChem CID170769916
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol
SMILESOCCC(n1nccn1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O/c7-6(8,9)5(1-4-13)12-10-2-3-11-12/h2-3,5,13H,1,4H2
InChIKeyBHSICMJAMAXZGX-UHFFFAOYSA-N
XLogP0.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol (CID 170769916) is 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol is OCCC(n1nccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol?
The InChIKey is BHSICMJAMAXZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c7-6(8,9)5(1-4-13)12-10-2-3-11-12/h2-3,5,13H,1,4H2.
What are the key properties of 4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol?
4,4,4-trifluoro-3-(triazol-2-yl)butan-1-ol has a molecular weight of 195.14 g/mol, XLogP of 0.76, 3 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-(triazol-2-yl)butan-1-ol is sourced from PubChem (CID 170769916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).